CAS No.: 72896-40-3 — Benzoyloxypaeoniflorin (苯甲酰氧化芍药苷)

1. Primary Information

English name:	Benzoyloxypaeoniflorin
CAS No.:	72896-40-3
Molecular formula:	C₃₀H₃₂O₁₃
Molecular weight:	600.6 g/mol
SMILES:	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O
Structural class:
Other identifiers:	alpha-benzoyloxypaeoniflorin benzoyloxy-paeoniflorin benzoyloxypaeoniflorin beta-benzoyloxypaeoniflorin

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥95%	1280	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 75 81 0 1 0 0 0 0 0999 V2000 2.3330 1.6548 -1.4329 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 3.0987 -1.6151 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 0.9287 1.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5024 5.3122 -0.7284 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 1.1159 0.6509 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 -0.5628 -0.2264 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1519 -0.6515 2.1364 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7676 -3.4759 1.3908 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1198 -0.6992 1.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9036 -3.6881 -1.3595 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6231 -2.4579 -1.2559 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5038 1.7292 -0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9813 -1.6640 -2.7033 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8288 1.8702 0.3555 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2800 2.0663 0.8668 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6125 3.3650 0.7079 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9610 2.4925 -0.4444 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7000 3.1657 1.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0160 4.0003 -0.6303 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9300 1.8109 -1.1591 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5557 3.9515 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0646 0.8448 0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4638 2.2995 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4153 -0.0572 0.5963 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0244 -1.1786 1.4377 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3468 0.2625 1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -2.3500 0.5630 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8266 -1.5394 -1.1623 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3727 -2.7599 -0.4174 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7129 0.6514 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 -1.9061 -2.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7799 0.3722 1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8730 1.2800 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0633 0.7374 1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1563 1.6453 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2516 1.3741 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 -2.2648 -1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6326 -2.8876 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 -2.7889 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1644 -3.5462 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8975 -3.3741 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 -4.1316 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4494 -4.0454 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3858 3.6250 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3211 2.7951 2.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 4.0262 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3534 1.0208 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8413 4.2168 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 4.6719 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 0.8761 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 -0.1690 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8117 1.5958 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 3.2425 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 2.1103 0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 5.3380 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2428 0.2502 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3069 -1.5196 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4007 -2.1008 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6037 -1.0961 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5795 -3.2751 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5432 -1.3804 2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 -1.0016 -2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 -2.6438 -2.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0365 -4.2047 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 -3.2424 -1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6456 -0.1208 2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0386 1.4892 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9125 0.5234 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2901 2.1375 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4483 2.1575 -1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3454 -2.2682 -1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 -3.6349 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9617 -3.3050 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7347 -4.6532 2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 -4.4998 1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 24 1 0 0 0 0 4 19 1 0 0 0 0 4 55 1 0 0 0 0 5 22 1 0 0 0 0 5 26 1 0 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 7 25 1 0 0 0 0 7 61 1 0 0 0 0 8 27 1 0 0 0 0 8 64 1 0 0 0 0 9 26 2 0 0 0 0 10 29 1 0 0 0 0 10 65 1 0 0 0 0 11 31 1 0 0 0 0 11 37 1 0 0 0 0 12 36 1 0 0 0 0 12 70 1 0 0 0 0 13 37 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 34 1 0 0 0 0 32 66 1 0 0 0 0 33 35 2 0 0 0 0 33 67 1 0 0 0 0 34 36 2 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 71 1 0 0 0 0 40 42 2 0 0 0 0 40 72 1 0 0 0 0 41 43 2 0 0 0 0 41 73 1 0 0 0 0 42 43 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

[(1R,2S,3R,5R,6R,8S)-3-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate

4.2 InChI

InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)16-7-9-17(31)10-8-16)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)15-5-3-2-4-6-15/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1

4.3 InChIKey

VIWQCBZFJFSCLC-HRCYFWENSA-N

4.4 Canonical SMILES

CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O

4.5 Isomeric SMILES

C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 49 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.60655 -1.19409 0 0
M  V30 2 C -2.61871 -1.03864 0 0
M  V30 3 C -2.89179 -0.471586 0 0
M  V30 4 C -2.61871 0.0954695 0 0
M  V30 5 C -2.0051 0.235521 0 0
M  V30 6 C -2.71221 -0.471586 0 0
M  V30 7 C -2.0051 -1.17869 0 0
M  V30 8 C -1.298 -0.471586 0 0
M  V30 9 C -1.87372 -0.901707 0 0
M  V30 10 O -2.17775 -1.34267 0 0
M  V30 11 O -2.53407 -0.618179 0 0
M  V30 12 C -0.320569 -0.260317 0 0
M  V30 13 O -0.0148198 0.691795 0 0
M  V30 14 C -0.686498 1.43264 0 0
M  V30 15 O -1.66393 1.22137 0 0
M  V30 16 C -0.380749 2.38475 0 0
M  V30 17 C 0.596679 2.59602 0 0
M  V30 18 C 0.902428 3.54813 0 0
M  V30 19 C 0.23075 4.28897 0 0
M  V30 20 C -0.746678 4.0777 0 0
M  V30 21 C -1.05243 3.12559 0 0
M  V30 22 O 0.536499 5.24109 0 0
M  V30 23 O -1.6379 -2.10883 0 0
M  V30 24 C -0.648769 -2.25589 0 0
M  V30 25 C -0.281561 -3.18603 0 0
M  V30 26 C 0.707566 -3.33309 0 0
M  V30 27 C 1.32949 -2.55001 0 0
M  V30 28 C 0.96228 -1.61987 0 0
M  V30 29 O -0.0268482 -1.47281 0 0
M  V30 30 C 1.5842 -0.836789 0 0
M  V30 31 O 1.21699 0.0933505 0 0
M  V30 32 C 1.83891 0.876431 0 0
M  V30 33 O 1.47171 1.80657 0 0
M  V30 34 C 2.82804 0.729372 0 0
M  V30 35 C 3.19525 -0.200767 0 0
M  V30 36 C 4.18438 -0.347826 0 0
M  V30 37 C 4.8063 0.435255 0 0
M  V30 38 C 4.43909 1.36539 0 0
M  V30 39 C 3.44996 1.51245 0 0
M  V30 40 O 2.31861 -2.69707 0 0
M  V30 41 O 1.07477 -4.26323 0 0
M  V30 42 O -0.903482 -3.96911 0 0
M  V30 43 O -2.96797 1.03249 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 10
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 11
M  V30 7 1 4 5
M  V30 8 1 4 43
M  V30 9 1 5 8
M  V30 10 1 5 6
M  V30 11 1 6 7
M  V30 12 1 7 8
M  V30 13 1 7 23
M  V30 14 1 8 9
M  V30 15 1 8 12
M  V30 16 1 9 10
M  V30 17 1 9 11
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 2 14 15
M  V30 21 1 14 16
M  V30 22 1 16 21
M  V30 23 2 16 17
M  V30 24 1 17 18
M  V30 25 2 18 19
M  V30 26 1 19 20
M  V30 27 1 19 22
M  V30 28 2 20 21
M  V30 29 1 23 24
M  V30 30 1 24 29
M  V30 31 1 24 25
M  V30 32 1 25 26
M  V30 33 1 25 42
M  V30 34 1 26 27
M  V30 35 1 26 41
M  V30 36 1 27 28
M  V30 37 1 27 40
M  V30 38 1 28 29
M  V30 39 1 28 30
M  V30 40 1 30 31
M  V30 41 1 31 32
M  V30 42 2 32 33
M  V30 43 1 32 34
M  V30 44 1 34 39
M  V30 45 2 34 35
M  V30 46 1 35 36
M  V30 47 2 36 37
M  V30 48 1 37 38
M  V30 49 2 38 39
M  V30 END BOND
M  V30 END CTAB
M  END

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)