CAS号:3371-27-5-(-)-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:	3371-27-5
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：	密花豆茶鄂尔多斯半日花毛果枳椇
结构类型：	黄烷类/异黄烷类/黄烷醇类
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	20mg	HPLC≥98%	468	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 0.6134 -0.6835 -0.2891 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 2.8219 0.2251 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6320 1.9409 0.3596 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8638 -2.7658 -0.2979 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7866 -1.0139 2.4186 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7269 0.0716 -2.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5958 -0.7948 0.3325 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 1.6478 0.4618 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1437 0.5231 -0.4760 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7859 1.9612 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 0.7037 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6038 0.1705 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9693 -0.5265 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 0.7566 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 -1.6919 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 0.2833 -1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0343 -0.2642 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7494 -0.4061 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1218 -1.6304 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3764 -0.5877 1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8505 -0.0402 -1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2845 -0.4757 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2034 1.3649 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0135 0.8389 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1652 2.5904 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8884 2.5463 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 -2.6487 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1715 0.6228 -2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3288 -0.3643 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3666 3.0554 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8331 -0.3583 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5908 1.7818 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8047 -2.5391 -0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 -1.0287 3.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2495 0.3860 -2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7099 -1.0756 1.2571 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

(2S,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-DOMZBBRYSA-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
白蔹	root of Japanese Ampelopsis	Radix Ampelopsis
地榆	Root of Garden Burnet	Radix Sanguisorbae
枳椇子	Hoveniae Dulcis Semen	-

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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