CAS号:494-08-6-Vanillin 4-O-β-D-Glucoside

1. 主信息

英文名:	Vanilloside
中文名:	Vanillin 4-O-β-D-Glucoside
CAS编号:	494-08-6
化学分子式：	C₁₄H₁₈O₈
化学分子量：	314.29 g/mol
SMILES：	COC1=C(C=CC(=C1)C=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：	glucovanillin

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	20mg	HPLC≥98%	800	2-8℃	现货	-
科华智慧	50mg	95%	243	2-8℃	现货	-
科华智慧	250mg	95%	768	2-8℃	现货	-
科华智慧	1g	95%	1920	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 40 41 0 1 0 0 0 0 0999 V2000 1.1131 -0.5692 0.1429 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 1.4936 0.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8010 1.2339 0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 -1.5419 -0.5077 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 2.7458 -0.6338 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7238 -3.2593 -0.2667 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 0.7752 2.2284 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8782 -0.8875 -0.0707 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6504 0.6760 -0.3677 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5267 -0.7826 0.0733 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4111 1.4800 0.0253 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1825 -1.3698 -0.3636 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1271 0.7566 -0.3811 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9866 -2.7870 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2242 0.9935 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0680 0.6354 0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6396 0.8478 -1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3375 0.1271 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 0.3396 -1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7579 -0.0207 -0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0815 -0.5505 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 -0.3360 2.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 0.7464 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6386 -0.8446 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 1.6830 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1038 -1.4034 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 0.7250 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 -2.8103 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7559 -3.4689 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5674 0.6938 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4881 -1.4987 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 2.5867 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 -2.6432 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 1.1408 -2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9879 -0.1487 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2239 0.2342 -2.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3571 -0.6438 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0624 -0.3033 2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4335 -1.2891 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 -0.2567 3.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 3 30 1 0 0 0 0 4 10 1 0 0 0 0 4 31 1 0 0 0 0 5 11 1 0 0 0 0 5 32 1 0 0 0 0 6 14 1 0 0 0 0 6 33 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 8 21 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 23 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 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 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]oxybenzaldehyde

4.2 InChl

InChI=1S/C14H18O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-5,10-14,16-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1

4.3 InChlKey

LPRNQMUKVDHCFX-RKQHYHRCSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)C=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 22 23 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 -1.55431e-15 0 0
M  V30 6 C 2.59808 0.5 0 0
M  V30 7 C 3.4641 -1.33227e-15 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 4.33013 1.5 0 0
M  V30 11 O 0.866025 -1.5 0 0
M  V30 12 C 2.77556e-16 -1 0 0
M  V30 13 C -0.866025 -1.5 0 0
M  V30 14 C -1.73205 -1 0 0
M  V30 15 C -1.73205 -5.55112e-16 0 0
M  V30 16 C -0.866025 0.5 0 0
M  V30 17 O 0 0 0 0
M  V30 18 C -0.866025 1.5 0 0
M  V30 19 O -1.73205 2 0 0
M  V30 20 O -2.59808 0.5 0 0
M  V30 21 O -2.59808 -1.5 0 0
M  V30 22 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 11
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 11 12
M  V30 13 1 12 17
M  V30 14 1 12 13
M  V30 15 1 13 14
M  V30 16 1 13 22
M  V30 17 1 14 15
M  V30 18 1 14 21
M  V30 19 1 15 16
M  V30 20 1 15 20
M  V30 21 1 16 17
M  V30 22 1 16 18
M  V30 23 1 18 19
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