CAS号:32142-31-7-Vanillic acid 4-β-D-glucopyranoside - 4-(beta-D-Glucopyranosyloxy)-3-methoxybenzoic acid-科华智慧

1. 主信息

英文名:	4-(beta-D-Glucopyranosyloxy)-3-methoxybenzoic acid
中文名:	Vanillic acid 4-β-D-glucopyranoside
CAS编号:	32142-31-7
化学分子式：	C₁₄H₁₈O₉
化学分子量：	330.29 g/mol
SMILES：	COC1=C(C=CC(=C1)C(=O)O)OC2C(C(C(C(O2)CO)O)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	10mg	≥95%	4800	2-8°C	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 41 42 0 1 0 0 0 0 0999 V2000 1.3480 -0.5523 0.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 1.5293 0.1162 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0694 1.1711 -0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7556 -1.6479 -0.5708 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6865 2.6670 -0.8878 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8856 -3.2554 0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2797 1.0016 2.3423 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2299 -0.6405 -1.8384 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6835 -0.7428 0.3865 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 0.5949 -0.5405 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7489 -0.8249 0.0127 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6743 1.4531 -0.1371 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3707 -1.4115 -0.3020 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3555 0.7316 -0.4149 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1802 -2.7819 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 1.0404 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 0.7773 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 0.8090 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 0.2784 0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7587 0.3102 -1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5506 0.0449 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8986 -0.4736 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5992 -0.0779 2.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 0.5831 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 -0.8106 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 1.7333 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 -1.5222 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 0.6225 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 -2.7262 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -3.5063 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8092 0.5965 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6041 -1.6725 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6249 2.4392 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2434 -2.6016 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 1.0276 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 0.0767 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1102 0.1471 -2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 -0.0847 2.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0636 -1.0426 2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6444 0.0810 4.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1407 -0.9899 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 31 1 0 0 0 0 4 11 1 0 0 0 0 4 32 1 0 0 0 0 5 12 1 0 0 0 0 5 33 1 0 0 0 0 6 15 1 0 0 0 0 6 34 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 8 22 1 0 0 0 0 8 41 1 0 0 0 0 9 22 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid

4.2 InChl

InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1

4.3 InChlKey

JYFOSWJYZIVJPO-YGEZULPYSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C(=O)O)OC2C(C(C(C(O2)CO)O)O)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.73205 3 0 0
M  V30 2 O -2.59808 2.5 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 -2.59808 -0.5 0 0
M  V30 7 C -3.4641 4.44089e-16 0 0
M  V30 8 C -3.4641 1 0 0
M  V30 9 C -4.33013 -0.5 0 0
M  V30 10 O -5.19615 4.44089e-16 0 0
M  V30 11 O -4.33013 -1.5 0 0
M  V30 12 O -0.866025 1.5 0 0
M  V30 13 C 1.66533e-16 1 0 0
M  V30 14 C 0.866025 1.5 0 0
M  V30 15 C 1.73205 1 0 0
M  V30 16 C 1.73205 -9.99201e-16 0 0
M  V30 17 C 0.866025 -0.5 0 0
M  V30 18 O 0 -0 0 0
M  V30 19 C 0.866025 -1.5 0 0
M  V30 20 O 1.73205 -2 0 0
M  V30 21 O 2.59808 -0.5 0 0
M  V30 22 O 2.59808 1.5 0 0
M  V30 23 O 0.866025 2.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 12
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 2 9 10
M  V30 12 1 9 11
M  V30 13 1 12 13
M  V30 14 1 13 18
M  V30 15 1 13 14
M  V30 16 1 14 15
M  V30 17 1 14 23
M  V30 18 1 15 16
M  V30 19 1 15 22
M  V30 20 1 16 17
M  V30 21 1 16 21
M  V30 22 1 17 18
M  V30 23 1 17 19
M  V30 24 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型