CAS号:130405-40-2-儿茶素没食子酸酯 - (-)-Catechin gallate-科华智慧

1. 主信息

英文名:	(-)-Catechin gallate
中文名:	儿茶素没食子酸酯
CAS编号:	130405-40-2
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：	葡萄茶杨梅山蓼
结构类型：	黄烷类/异黄烷类/黄烷醇类
其它名称或标识：	catechin 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	5mg	HPLC≥98%	640	点击购买	2-8℃	现货	-
科华智慧	10mg	HPLC≥98%	864	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1440	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 50 53 0 1 0 0 0 0 0999 V2000 2.8725 -0.8181 -0.4181 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5872 0.4244 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1525 3.9773 0.2009 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0805 1.3471 -0.3393 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4428 -4.5254 2.2576 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8231 2.0738 1.5893 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7643 -5.8594 0.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1909 -1.0257 -0.9014 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5309 3.6174 0.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7070 1.2832 -0.6929 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8078 0.3423 0.2729 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4576 -0.7061 -0.6410 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4406 1.7055 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 1.5987 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5536 0.3640 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8629 -2.0860 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 2.7516 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 0.2796 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 -2.6821 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2583 -2.7522 -1.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1122 2.6672 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7243 1.4310 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2843 1.3346 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3788 -3.9508 1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 -4.0209 -1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2273 -4.6203 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 1.3209 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4511 2.4859 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2795 0.1435 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 0.1306 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7999 2.4729 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3885 1.2953 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 0.0762 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 -0.4201 -1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 2.4133 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 2.1338 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4270 -0.6840 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 -2.1702 1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2031 -2.2980 -2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7194 3.5655 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7586 -4.5369 -2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8518 4.6515 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4582 2.2379 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9901 3.4033 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 -0.7769 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 -3.9177 2.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6337 -6.1189 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1273 -0.8528 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9589 4.3289 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0692 2.1756 -0.5544 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

[(2S,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-CTNGQTDRSA-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
白蔹	root of Japanese Ampelopsis	Radix Ampelopsis
金荞麦	Wild Buckwheat Rhizome	Rhizoma Fagopyri Cymosi
苦丁茶	Ilicis Cornutae Folium Immayuri	-

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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