CAS号:38965-51-4-圣草酚-7-O-葡萄糖苷 - Eriodictyol-7-O-glucoside-科华智慧

1. 主信息

英文名:	Eriodictyol-7-O-glucoside
中文名:	圣草酚-7-O-葡萄糖苷
CAS编号:	38965-51-4
化学分子式：	C₂₁H₂₂O₁₁
化学分子量：	450.4 g/mol
SMILES：	C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O
来源：	-
结构类型：	黄酮类/二氢黄酮类
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)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	1920	点击购买	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 54 57 0 1 0 0 0 0 0999 V2000 -3.5517 0.0016 -0.5537 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7741 0.8259 1.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6913 -1.9168 1.2708 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9211 -2.6547 -1.4159 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3287 -1.1142 2.8375 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 -0.3325 -3.1939 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 0.1273 0.4719 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 4.4184 -0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2312 3.9935 -0.8333 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4786 -1.5336 2.0366 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0763 -3.2258 -0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3604 -1.7973 0.7658 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4477 -1.4980 -0.7308 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6314 -0.6798 1.5120 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0768 -1.1063 -1.2872 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3203 -0.3110 0.8178 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1600 -0.6900 -2.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5954 1.3108 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7996 0.4658 -0.5093 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2877 1.9011 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7389 0.9868 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8140 2.3078 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4644 0.4944 0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1145 2.8389 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5233 2.6221 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 3.1267 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9435 -0.5194 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6965 -0.5776 0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 -1.3680 -1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 -1.4855 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2966 -2.2758 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0501 -2.3347 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8731 -2.7634 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1762 -0.6955 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2796 0.1995 1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3671 -1.9415 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6162 -1.1499 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8098 0.1814 -2.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5272 -1.5034 -3.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1309 -2.6240 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2772 -3.3701 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7545 -1.8965 2.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 0.3591 -1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 2.1566 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 2.0725 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5062 -0.5232 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 3.2457 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 0.3851 -2.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4601 0.0730 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6652 -1.3344 -2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5252 -2.9346 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1854 4.8071 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1294 -0.8752 2.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4869 -3.1295 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 13 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 48 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 8 26 1 0 0 0 0 8 52 1 0 0 0 0 9 24 2 0 0 0 0 10 30 1 0 0 0 0 10 53 1 0 0 0 0 11 32 1 0 0 0 0 11 54 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 23 1 0 0 0 0 18 25 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 26 2 0 0 0 0 23 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1

4.3 InChlKey

RAFHNDRXYHOLSH-SFTVRKLSSA-N

4.4 Canonical SMILES

C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O

4.5 lsomeric SMILES

C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 2.5 0 0
M  V30 2 C -0.866025 1.5 0 0
M  V30 3 O -1.73205 1 0 0
M  V30 4 C -2.59808 1.5 0 0
M  V30 5 C -3.4641 1 0 0
M  V30 6 C -4.33013 1.5 0 0
M  V30 7 C -4.33013 2.5 0 0
M  V30 8 C -3.4641 3 0 0
M  V30 9 C -2.59808 2.5 0 0
M  V30 10 C -1.73205 3 0 0
M  V30 11 O -1.73205 4 0 0
M  V30 12 O -3.4641 4 0 0
M  V30 13 O -5.19615 1 0 0
M  V30 14 C -6.06218 1.5 0 0
M  V30 15 C -6.9282 1 0 0
M  V30 16 C -7.79423 1.5 0 0
M  V30 17 C -7.79423 2.5 0 0
M  V30 18 C -6.9282 3 0 0
M  V30 19 O -6.06218 2.5 0 0
M  V30 20 C -6.9282 4 0 0
M  V30 21 O -7.79423 4.5 0 0
M  V30 22 O -8.66025 3 0 0
M  V30 23 O -8.66025 1 0 0
M  V30 24 O -6.9282 4.44089e-16 0 0
M  V30 25 C -2.22045e-16 1 0 0
M  V30 26 C 0.866025 1.5 0 0
M  V30 27 C 1.73205 1 0 0
M  V30 28 C 1.73205 -0 0 0
M  V30 29 C 0.866025 -0.5 0 0
M  V30 30 C 0 -0 0 0
M  V30 31 O 2.59808 -0.5 0 0
M  V30 32 O 2.59808 1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 10
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 25
M  V30 5 1 3 4
M  V30 6 1 4 9
M  V30 7 2 4 5
M  V30 8 1 5 6
M  V30 9 2 6 7
M  V30 10 1 6 13
M  V30 11 1 7 8
M  V30 12 2 8 9
M  V30 13 1 8 12
M  V30 14 1 9 10
M  V30 15 2 10 11
M  V30 16 1 13 14
M  V30 17 1 14 19
M  V30 18 1 14 15
M  V30 19 1 15 16
M  V30 20 1 15 24
M  V30 21 1 16 17
M  V30 22 1 16 23
M  V30 23 1 17 18
M  V30 24 1 17 22
M  V30 25 1 18 19
M  V30 26 1 18 20
M  V30 27 1 20 21
M  V30 28 1 25 30
M  V30 29 2 25 26
M  V30 30 1 26 27
M  V30 31 2 27 28
M  V30 32 1 27 32
M  V30 33 1 28 29
M  V30 34 1 28 31
M  V30 35 2 29 30
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