CAS号:1257-08-5-表儿茶素没食子酸酯 - (-)-Epicatechin gallate-科华智慧

1. 主信息

英文名:	(-)-Epicatechin gallate
中文名:	表儿茶素没食子酸酯
CAS编号:	1257-08-5
化学分子式：	C₂₂H₁₈O₁₀
化学分子量：	442.4 g/mol
SMILES：	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
来源：	葡萄锁阳掌叶大黄儿茶茶
结构类型：	黄烷类/异黄烷类/黄烷醇类
其它名称或标识：	epicatechin gallate epicatechin gallate, (2R-cis)-isomer epicatechin-3-gallate epicatechin-3-galloyl ester epicatechin-3-O-gallate

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	20mg	HPLC≥98%	240	点击购买	-20℃	现货	-
科华智慧	5g	90%	784	点击购买	-20℃	现货	-
科华智慧	25g	90%	1600	点击购买	-20℃	现货	-
科华智慧	250mg	98%	944	点击购买	-20℃	现货	-
科华智慧	1g	98%	2384	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 50 53 0 1 0 0 0 0 0999 V2000 -1.4133 -1.6739 -0.5726 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2736 0.5108 0.9183 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2462 -3.3954 2.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5821 -4.8636 -2.3818 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7707 2.3588 -2.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7055 1.2511 2.8657 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0581 2.5757 -0.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3323 0.7680 -2.4011 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2054 4.3210 0.6897 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7837 3.0156 -1.6836 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9784 -0.5444 1.5737 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0171 -1.1537 0.6228 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0153 -1.6236 1.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4152 -2.4823 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 -2.4661 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0974 -0.1546 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5248 -3.3313 0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 -3.2558 -1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9408 0.6547 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2442 -0.0468 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 -4.1297 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1985 -4.0886 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 1.1186 1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9334 1.5737 -1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2369 0.8721 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0814 1.6824 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 1.6220 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 2.7431 1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0424 0.9513 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0601 1.4226 -1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5011 3.2145 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 2.5542 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4776 -0.1274 2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 -2.0023 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4723 -2.2800 2.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -1.2118 2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 -3.2222 -2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0451 0.5842 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3754 -0.6708 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7779 -4.7856 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1260 0.9468 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9725 -4.0326 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 -4.7094 -3.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2557 3.2581 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4904 0.0637 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 2.1458 -2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7750 2.5106 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7301 0.0091 -2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8679 4.6427 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1761 3.8041 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 17 1 0 0 0 0 3 42 1 0 0 0 0 4 22 1 0 0 0 0 4 43 1 0 0 0 0 5 24 1 0 0 0 0 5 46 1 0 0 0 0 6 23 2 0 0 0 0 7 26 1 0 0 0 0 7 47 1 0 0 0 0 8 30 1 0 0 0 0 8 48 1 0 0 0 0 9 31 1 0 0 0 0 9 49 1 0 0 0 0 10 32 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 20 25 2 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 28 44 1 0 0 0 0 29 30 2 0 0 0 0 29 45 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

4.2 InChl

InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1

4.3 InChlKey

LSHVYAFMTMFKBA-TZIWHRDSSA-N

4.4 Canonical SMILES

C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

4.5 lsomeric SMILES

C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)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 -3.4641 1 0 0
M  V30 2 C -3.4641 -3.33067e-15 0 0
M  V30 3 C -4.33013 -0.5 0 0
M  V30 4 O -5.19615 -4.88498e-15 0 0
M  V30 5 C -5.19615 1 0 0
M  V30 6 C -6.06218 1.5 0 0
M  V30 7 C -6.06218 2.5 0 0
M  V30 8 C -5.19615 3 0 0
M  V30 9 C -4.33013 2.5 0 0
M  V30 10 C -4.33013 1.5 0 0
M  V30 11 O -3.4641 3 0 0
M  V30 12 O -6.9282 3 0 0
M  V30 13 C -4.33013 -1.5 0 0
M  V30 14 C -3.4641 -2 0 0
M  V30 15 C -3.4641 -3 0 0
M  V30 16 C -4.33013 -3.5 0 0
M  V30 17 C -5.19615 -3 0 0
M  V30 18 C -5.19615 -2 0 0
M  V30 19 O -4.33013 -4.5 0 0
M  V30 20 O -2.59808 -3.5 0 0
M  V30 21 O -2.59808 -0.5 0 0
M  V30 22 C -1.73205 -1.55431e-15 0 0
M  V30 23 O -1.73205 1 0 0
M  V30 24 C -0.866025 -0.5 0 0
M  V30 25 C -0.866025 -1.5 0 0
M  V30 26 C 1.11022e-16 -2 0 0
M  V30 27 C 0.866025 -1.5 0 0
M  V30 28 C 0.866025 -0.5 0 0
M  V30 29 C 0 -0 0 0
M  V30 30 O 1.73205 -2.22045e-16 0 0
M  V30 31 O 1.73205 -2 0 0
M  V30 32 O 4.44089e-16 -3 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 21
M  V30 5 1 3 4
M  V30 6 1 3 13
M  V30 7 1 4 5
M  V30 8 1 5 10
M  V30 9 2 5 6
M  V30 10 1 6 7
M  V30 11 2 7 8
M  V30 12 1 7 12
M  V30 13 1 8 9
M  V30 14 2 9 10
M  V30 15 1 9 11
M  V30 16 1 13 18
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 2 15 16
M  V30 20 1 15 20
M  V30 21 1 16 17
M  V30 22 1 16 19
M  V30 23 2 17 18
M  V30 24 1 21 22
M  V30 25 2 22 23
M  V30 26 1 22 24
M  V30 27 1 24 29
M  V30 28 2 24 25
M  V30 29 1 25 26
M  V30 30 2 26 27
M  V30 31 1 26 32
M  V30 32 1 27 28
M  V30 33 1 27 31
M  V30 34 2 28 29
M  V30 35 1 28 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
钩枝藤	Ancistrocladus	Ancistrocladus korupensis
密蒙花	flower of Pale Butterflybush	Flos Buddlejae
肉桂	Cassia Bark	Cortex Cinmomi
余甘子	Emblic Leafflower Fruit	Fructus Phyllanthi

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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