CAS No.: 1147861-80-0 — 6-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoate]-D-gluconic acid (6-O-反式咖啡酰葡萄糖酸)

1. Primary Information

English name:	6-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoate]-D-gluconic acid
CAS No.:	1147861-80-0
Molecular formula:	C₁₅H₁₈O₁₀
Molecular weight:	358.30 g/mol
SMILES:	C1=CC(=C(C=C1C=CC(=O)OCC(C(C(C(C(=O)O)O)O)O)O)O)O
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier

Pack size

Purity

Price (CNY)

Storage conditions

Lead time

Notes

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 43 43 0 1 0 0 0 0 0999 V2000 -4.3897 2.4799 -0.9652 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1833 0.3743 -0.7333 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2891 2.7808 0.8028 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 0.8598 -0.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4917 -0.4411 1.9255 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7077 -2.7895 -0.6562 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3884 -2.7458 0.8738 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2825 0.0255 -2.0972 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4338 -1.6806 -0.8457 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0080 -0.1394 1.3949 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2268 1.5339 0.0900 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8356 0.1741 -0.3140 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7389 1.4561 0.4911 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7909 -0.9072 0.7809 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8152 0.9152 -0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4074 -2.2268 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4607 0.3937 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 0.4106 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -0.0435 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 -0.0043 -0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2013 -0.8518 -0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5019 0.7302 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4775 -0.8866 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7782 0.6955 1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7660 -0.1129 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8000 1.9489 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3181 -0.1879 -1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6232 0.8668 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7591 -1.1098 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 -0.0935 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 1.5792 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 3.3163 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5017 -0.4541 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 2.7159 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3341 -1.0760 2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0888 -3.6509 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7612 0.7471 0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8021 -0.3560 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9800 -1.4576 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7712 1.3894 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9911 1.3063 2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0552 -2.1418 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0224 0.4568 2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 32 1 0 0 0 0 2 12 1 0 0 0 0 2 33 1 0 0 0 0 3 13 1 0 0 0 0 3 34 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 14 1 0 0 0 0 5 35 1 0 0 0 0 6 16 1 0 0 0 0 6 36 1 0 0 0 0 7 16 2 0 0 0 0 8 17 2 0 0 0 0 9 23 1 0 0 0 0 9 42 1 0 0 0 0 10 25 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2R,3S,4R,5R)-6-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid

4.2 InChI

InChI=1S/C15H18O10/c16-8-3-1-7(5-9(8)17)2-4-11(19)25-6-10(18)12(20)13(21)14(22)15(23)24/h1-5,10,12-14,16-18,20-22H,6H2,(H,23,24)/b4-2+/t10-,12-,13+,14-/m1/s1

4.3 InChIKey

IZTWJFXKOMYWBU-XAVAJTHBSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1C=CC(=O)OCC(C(C(C(C(=O)O)O)O)O)O)O)O

4.5 Isomeric SMILES

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

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 -0.5 0 0
M  V30 2 C -1.73205 -9.99201e-16 0 0
M  V30 3 C -1.73205 1 0 0
M  V30 4 C -0.866025 1.5 0 0
M  V30 5 C -1.08047e-15 1 0 0
M  V30 6 C -0 -0 0 0
M  V30 7 C 0.866025 -0.5 0 0
M  V30 8 C 0.866025 -1.5 0 0
M  V30 9 C 1.73205 -2 0 0
M  V30 10 O 2.59808 -1.5 0 0
M  V30 11 O 1.73205 -3 0 0
M  V30 12 C 2.59808 -3.5 0 0
M  V30 13 C 2.59808 -4.5 0 0
M  V30 14 C 3.4641 -5 0 0
M  V30 15 C 3.4641 -6 0 0
M  V30 16 C 4.33013 -6.5 0 0
M  V30 17 C 5.19615 -6 0 0
M  V30 18 O 5.19615 -5 0 0
M  V30 19 O 6.06218 -6.5 0 0
M  V30 20 O 4.33013 -7.5 0 0
M  V30 21 O 2.59808 -6.5 0 0
M  V30 22 O 4.33013 -4.5 0 0
M  V30 23 O 1.73205 -5 0 0
M  V30 24 O -0.866025 2.5 0 0
M  V30 25 O -2.59808 1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 25
M  V30 6 1 4 5
M  V30 7 1 4 24
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 9 11
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 1 13 14
M  V30 17 1 13 23
M  V30 18 1 14 15
M  V30 19 1 14 22
M  V30 20 1 15 16
M  V30 21 1 15 21
M  V30 22 1 16 17
M  V30 23 1 16 20
M  V30 24 2 17 18
M  V30 25 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

Coming soon

5.2 ¹H nuclear magnetic resonance (¹H NMR)

Coming soon

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)