CAS号:970-73-0-(+)-没食子儿茶素 - Gallocatechin-科华智慧

1. 主信息

英文名:	Gallocatechin
中文名:	(+)-没食子儿茶素
CAS编号:	970-73-0
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：	-
结构类型：	-
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	5mg	HPLC≥98%	480	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 0.6130 0.6849 -0.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 -2.8228 0.2203 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6330 -1.9417 0.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 2.7664 -0.2961 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7928 1.0050 2.4198 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7225 -0.0658 -2.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5977 0.7907 0.3288 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 -1.6493 0.4617 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1431 -0.5214 -0.4723 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7865 -1.9615 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 -0.7036 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 -0.1696 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9692 0.5275 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 -0.7568 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 1.6932 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 -0.2785 -1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0369 0.2609 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7498 0.4059 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1218 1.6311 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 0.5843 1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8479 0.0449 -1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2850 0.4762 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 -1.3636 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 -0.8357 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 -2.5463 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 -2.5908 1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2384 2.6473 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 -0.6150 -2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 0.3578 1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 -3.5169 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8340 0.3651 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5919 -1.7825 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2665 3.5205 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 1.0173 3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2434 -0.3778 -2.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0721 0.6555 -0.5098 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,3S)-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+/m0/s1

4.3 InChlKey

XMOCLSLCDHWDHP-SWLSCSKDSA-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
白果叶	Ginkgo Leaf	Ginkgo biloba
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
茺蔚子	Motherwort Fruit	Fructus Leonuri
大腹皮	Areca Catechu L.	-
大黄	root and rhziome of Sorrel Rhubarb	Radix et Rhizoma Rhei
地榆	Root of Garden Burnet	Radix Sanguisorbae

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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