CAS号:989-51-5-表没食子儿茶素没食子酸酯 - Epigallocatechin Gallate-科华智慧

1. 主信息

英文名:	Epigallocatechin Gallate
中文名:	表没食子儿茶素没食子酸酯
CAS编号:	989-51-5
化学分子式：	C₂₂H₁₈O₁₁
化学分子量：	458.4 g/mol
SMILES：	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
来源：	葡萄儿茶茶普洱茶香椿
结构类型：	黄烷类/异黄烷类/黄烷醇类
其它名称或标识：	EGCG cpd epigallo-catechin gallate epigallocatechin gallate epigallocatechin-3-gallate epigallocatechin-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%	112	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	392	点击购买	2-8℃	现货	-
科华智慧	500mg	HPLC≥98%	792	点击购买	2-8℃	现货	-
科华智慧	1g	BR，90%	33	点击购买	2-8℃,避光	现货	-
科华智慧	5g	BR，90%	96	点击购买	2-8℃,避光	现货	-
科华智慧	25g	BR，90%	432	点击购买	2-8℃,避光	现货	-
科华智慧	100g	BR，90%	1360	点击购买	2-8℃,避光	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 51 54 0 1 0 0 0 0 0999 V2000 -1.1184 -1.7626 -0.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1331 0.4824 0.8673 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -3.2952 2.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0819 -4.8223 -2.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5970 2.1428 -2.5003 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2428 0.6618 1.2071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 1.2802 2.8412 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9394 2.2703 -1.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5656 0.8907 -2.3327 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1702 4.4957 0.7611 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8869 3.2061 -1.5821 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -0.5999 1.5066 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7869 -1.2628 0.5255 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2157 -1.6291 1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6953 -2.4762 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8983 -0.3172 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 -2.5017 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 -3.2722 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4826 -3.2792 -1.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0753 -0.2578 0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 0.4901 -1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.0589 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 -4.0590 -1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7801 1.1393 1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7624 1.3591 -1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0972 0.6112 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9408 1.4198 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 1.6861 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5086 2.8414 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 1.0223 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 1.5363 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5302 3.3556 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 2.7029 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3595 -0.2005 2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2604 -2.1304 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 -2.3024 2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -1.1732 2.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 -3.2780 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1947 -0.8867 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8217 0.4570 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1908 -4.6736 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2793 -3.8988 2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 -4.7015 -3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 3.3506 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 0.1087 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 1.9664 -2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1727 0.0348 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6542 2.7476 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 0.1041 -2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 4.8064 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2279 4.0146 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 42 1 0 0 0 0 4 23 1 0 0 0 0 4 43 1 0 0 0 0 5 25 1 0 0 0 0 5 46 1 0 0 0 0 6 26 1 0 0 0 0 6 47 1 0 0 0 0 7 24 2 0 0 0 0 8 27 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 33 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 26 1 0 0 0 0 20 39 1 0 0 0 0 21 25 2 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 44 1 0 0 0 0 30 31 2 0 0 0 0 30 45 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1

4.3 InChlKey

WMBWREPUVVBILR-WIYYLYMNSA-N

4.4 Canonical SMILES

C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)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)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 33 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 1 0 0
M  V30 2 C -3.4641 -4.21885e-15 0 0
M  V30 3 C -4.33013 -0.5 0 0
M  V30 4 O -5.19615 -6.66134e-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 -6.06218 -3.5 0 0
M  V30 20 O -4.33013 -4.5 0 0
M  V30 21 O -2.59808 -3.5 0 0
M  V30 22 O -2.59808 -0.5 0 0
M  V30 23 C -1.73205 -1.9984e-15 0 0
M  V30 24 O -1.73205 1 0 0
M  V30 25 C -0.866025 -0.5 0 0
M  V30 26 C -0.866025 -1.5 0 0
M  V30 27 C 1.11022e-16 -2 0 0
M  V30 28 C 0.866025 -1.5 0 0
M  V30 29 C 0.866025 -0.5 0 0
M  V30 30 C 0 -0 0 0
M  V30 31 O 1.73205 7.77156e-16 0 0
M  V30 32 O 1.73205 -2 0 0
M  V30 33 O 8.88178e-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 22
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 21
M  V30 21 1 16 17
M  V30 22 1 16 20
M  V30 23 2 17 18
M  V30 24 1 17 19
M  V30 25 1 22 23
M  V30 26 2 23 24
M  V30 27 1 23 25
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 33
M  V30 33 1 28 29
M  V30 34 1 28 32
M  V30 35 2 29 30
M  V30 36 1 29 31
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
白扁豆	White Hyacinth Bean	Semen Lablab Album
白果	Ginkgo seed	Semen Ginkgo
茶叶	Common Tea	Camellia sinensis [Syn. Thea sinensis]
美洲金缕梅	Virginia Witch Hazel	Hamamelis virginiana
枇杷叶	Loquat Leaf	Folium Eriobotryae
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
AKR1B1	7q33	21177307
AKT1	14q32.33	21544063
AKT1	14q32.33	24647719
AKT1	14q32.33	24913014
AKT1	14q32.33	28739640
AKT1	14q32.33	29024813
AMH	19p13.3	22050122
APP	21q21.3	22300765
APP	21q21.3	29031698
BDNF	11p14.1	28739640

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8. 相关疾病

疾病名称	疾病类型	参考文献
Acne Vulgaris	disease	22763784
Alzheimer's Disease	disease	22300765
Anti-Glomerular Basement Membrane Disease	disease	21544063
Arthritis, Experimental	disease	26473505
Blood Pressure	phenotype	23103594
Brain Edema	phenotype	25582287
Brain Neoplasms	group	21257259
Cachexia	phenotype	21397390
Carcinoma, Lewis Lung	disease	21397390
Cardiomyopathies	group	26109583

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