CAS No.: 69091-17-4 — Butanoic acid, 3-(acetyloxy)-3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (S)- (β-乙酰氧基异戊酰阿卡宁)

1. Primary Information

English name:	Butanoic acid, 3-(acetyloxy)-3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (S)-
CAS No.:	69091-17-4
Molecular formula:	C₂₃H₂₆O₈
Molecular weight:	430.4 g/mol
SMILES:	CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)OC(=O)C)C
Structural class:
Other identifiers:	beta-acetoxyisovaleryl-shikonin beta-acetoxyisovalerylshikonin

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	640	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 57 58 0 1 0 0 0 0 0999 V2000 1.8575 -1.0949 -0.9547 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0607 0.9599 0.8573 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 0.4083 -2.6493 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1610 -0.4908 1.3314 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0671 1.0712 -2.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9891 1.0943 3.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3304 2.7184 -1.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7802 -0.5810 0.7828 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5293 1.5513 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -1.7064 -1.1549 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5266 0.4973 -1.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4782 -0.6775 -0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 -2.9490 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9592 2.0440 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 2.7401 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 -0.0407 -1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5959 -0.1128 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6401 0.9027 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2979 -0.2707 -1.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4866 1.3156 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3513 0.7427 -1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8014 -3.7488 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7797 1.4544 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 2.2789 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7616 -4.0826 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7630 2.4144 2.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6073 2.8258 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7863 -0.1022 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9907 -4.8857 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6517 -3.6603 1.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1827 -0.6160 2.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5607 -2.0562 -2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 0.9612 -2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1933 -0.3567 -1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 -2.7245 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2922 -3.6121 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7188 1.2585 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2530 2.7622 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0446 2.5459 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 3.4984 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5683 2.4401 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 3.2098 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -0.6807 -2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9229 -4.0913 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8775 2.8464 3.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3704 3.5734 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0142 -5.1848 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8933 -4.2999 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0199 -5.7961 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4572 -4.5360 2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 -3.2177 2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 -2.9169 2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 -1.4474 2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 0.1767 3.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9830 -0.9521 3.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 0.4289 2.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1548 2.2756 -1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 9 1 0 0 0 0 2 28 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 21 2 0 0 0 0 6 23 1 0 0 0 0 6 56 1 0 0 0 0 7 24 1 0 0 0 0 7 57 1 0 0 0 0 8 28 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 19 2 0 0 0 0 13 22 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 31 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-acetyloxy-3-methylbutanoate

4.2 InChI

InChI=1S/C23H26O8/c1-12(2)6-9-18(30-19(28)11-23(4,5)31-13(3)24)14-10-17(27)20-15(25)7-8-16(26)21(20)22(14)29/h6-8,10,18,25-26H,9,11H2,1-5H3/t18-/m0/s1

4.3 InChIKey

BQSAGDWOHVQNFB-SFHVURJKSA-N

4.4 Canonical SMILES

CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)OC(=O)C)C

4.5 Isomeric SMILES

CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)OC(=O)C)C

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.33013 1.5 0 0
M  V30 2 C 3.4641 1 0 0
M  V30 3 C 2.59808 1.5 0 0
M  V30 4 C 1.73205 1 0 0
M  V30 5 C 1.73205 -2.22045e-16 0 0
M  V30 6 C 0.866025 -0.5 0 0
M  V30 7 C 0.866025 -1.5 0 0
M  V30 8 C 5.55112e-16 -2 0 0
M  V30 9 O 4.44089e-16 -3 0 0
M  V30 10 C -0.866025 -1.5 0 0
M  V30 11 C -1.73205 -2 0 0
M  V30 12 C -2.59808 -1.5 0 0
M  V30 13 C -2.59808 -0.5 0 0
M  V30 14 C -1.73205 -4.44089e-16 0 0
M  V30 15 C -0.866025 -0.5 0 0
M  V30 16 C 0 -0 0 0
M  V30 17 O -1.94289e-15 1 0 0
M  V30 18 O -1.73205 1 0 0
M  V30 19 O -1.73205 -3 0 0
M  V30 20 O 2.59808 -0.5 0 0
M  V30 21 C 2.59808 -1.5 0 0
M  V30 22 O 1.73205 -2 0 0
M  V30 23 C 3.4641 -2 0 0
M  V30 24 C 3.4641 -3 0 0
M  V30 25 C 3.9641 -3.86603 0 0
M  V30 26 C 4.4641 -3 0 0
M  V30 27 O 2.59808 -3.5 0 0
M  V30 28 C 2.59808 -4.5 0 0
M  V30 29 O 1.73205 -5 0 0
M  V30 30 C 3.4641 -5 0 0
M  V30 31 C 3.4641 -6.66134e-16 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 31
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 5 20
M  V30 8 1 6 16
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 2 8 9
M  V30 12 1 8 10
M  V30 13 1 10 15
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 1 11 19
M  V30 17 2 12 13
M  V30 18 1 13 14
M  V30 19 2 14 15
M  V30 20 1 14 18
M  V30 21 1 15 16
M  V30 22 2 16 17
M  V30 23 1 20 21
M  V30 24 2 21 22
M  V30 25 1 21 23
M  V30 26 1 23 24
M  V30 27 1 24 25
M  V30 28 1 24 26
M  V30 29 1 24 27
M  V30 30 1 27 28
M  V30 31 2 28 29
M  V30 32 1 28 30
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)