CAS号:970-74-1-表没食子儿茶素 - Epigallocatechin-科华智慧

1. 主信息

英文名:	Epigallocatechin
中文名:	表没食子儿茶素
CAS编号:	970-74-1
化学分子式：	C₁₅H₁₄O₇
化学分子量：	306.27 g/mol
SMILES：	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
来源：	葡萄儿茶茶雷公藤罗布麻
结构类型：	黄烷类/异黄烷类/黄烷醇类
其它名称或标识：	epigallocatechin epigallocatechol gallocatechin gallocatechol gallocatechol, (2R-cis)-isomer

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%	259	点击购买	2-8℃	现货	-
科华智慧	250mg	90%(HPLC)	144	点击购买	2-8℃	现货	-
科华智慧	1g	90%(HPLC)	392	点击购买	2-8℃	现货	-
科华智慧	5g	90%(HPLC)	1280	点击购买	2-8℃	现货	-
科华智慧	25g	90%(HPLC)	2400	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 36 38 0 1 0 0 0 0 0999 V2000 0.6122 0.6442 -0.2985 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 -1.0908 1.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5847 -2.0400 0.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9158 2.5779 -0.6985 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7855 2.1361 1.5101 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8538 -1.3772 -1.5644 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6722 0.6853 0.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 -1.6133 0.6300 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1638 -0.5610 -0.3964 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7347 -1.9899 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5657 -0.7701 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6382 -0.2272 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 0.4548 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 -0.8595 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7583 1.5805 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5834 -0.9602 -0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 0.8123 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 0.2623 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1481 1.4824 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4002 1.1195 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9388 -0.6528 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3471 0.3869 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3426 -2.5168 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0064 -0.9518 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 -2.6614 -0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 -2.5091 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 2.5305 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2638 -1.7722 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3151 1.3831 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 -1.0647 2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8358 0.1933 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 -1.9091 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 3.3345 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9968 2.5285 1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3895 -2.0535 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7647 1.4300 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 30 1 0 0 0 0 3 14 1 0 0 0 0 3 32 1 0 0 0 0 4 19 1 0 0 0 0 4 33 1 0 0 0 0 5 20 1 0 0 0 0 5 34 1 0 0 0 0 6 21 1 0 0 0 0 6 35 1 0 0 0 0 7 22 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 21 1 0 0 0 0 16 28 1 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

4.2 InChl

InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1

4.3 InChlKey

XMOCLSLCDHWDHP-IUODEOHRSA-N

4.4 Canonical SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.73205 -3 0 0
M  V30 2 C 0.866025 -2.5 0 0
M  V30 3 C 0.866025 -1.5 0 0
M  V30 4 O 1.73205 -1 0 0
M  V30 5 C 2.59808 -1.5 0 0
M  V30 6 C 3.4641 -1 0 0
M  V30 7 C 4.33013 -1.5 0 0
M  V30 8 C 4.33013 -2.5 0 0
M  V30 9 C 3.4641 -3 0 0
M  V30 10 C 2.59808 -2.5 0 0
M  V30 11 O 3.4641 -4 0 0
M  V30 12 O 5.19615 -1 0 0
M  V30 13 C 2.81541e-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 -6.66134e-16 0 0
M  V30 17 C -0.866025 0.5 0 0
M  V30 18 C 0 0 0 0
M  V30 19 O -0.866025 1.5 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 -2.65599e-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 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
阿拉伯胶金合欢	Gum-arabic Tree	Acacia nilotica
白毛藤	Herba Solani Lyrati	-
白芍	White peony root	Radix Paeoniae Alba
苍术	Rhizome of Swordlike Atractylodes	Rhizoma Atractylodis
茶叶	Common Tea	Camellia sinensis [Syn. Thea sinensis]
赤芍	Red Peony root	Radix Paeoniae Rubra
赤小豆	Rice Bean	Semen Phaseoli
鹅绒藤	Chinese Swallowwort	Cynanchum chinense
骨碎补	rhizome of Heartleaf Dryria	Rhizoma Dryriae
鸡血藤	Suberect Spatholobus Stem	Caulis Millettiae; Caulis spatholobi

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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