CAS号:490-46-0-表儿茶素 - EC;Epicatechin-科华智慧

1. 主信息

英文名:	EC;Epicatechin
中文名:	表儿茶素
CAS编号:	490-46-0
化学分子式：	C₁₅H₁₄O₆
化学分子量：	290.27 g/mol
SMILES：	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
来源：	密花豆葡萄锁阳掌叶大黄槟榔
结构类型：	黄烷类/异黄烷类/黄烷醇类
其它名称或标识：	(+)-Catechin (+)-Cyanidanol (+)-Cyanidanol-3 (-)-Epicatechin (2R,3R)-2-(3,4-Dihydroxyphenyl)-3,5,7-chromanetriol

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%	50	点击购买	2-8℃	现货	-
科华智慧	500mg	HPLC≥98%	1664	点击购买	2-8℃	现货	-
科华智慧	50mg	96%(HPLC)	240	点击购买	2-8℃	现货	-
科华智慧	250mg	96%(HPLC)	694	点击购买	2-8℃	现货	-
科华智慧	1g	96%(HPLC)	1270	点击购买	2-8℃	现货	-
科华智慧	5g	96%(HPLC)	2240	点击购买	2-8℃	现货	-
科华智慧	25g	96%(HPLC)	6000	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 35 37 0 1 0 0 0 0 0999 V2000 0.4554 0.7571 -0.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0198 -1.3181 1.8283 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 -2.1453 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8215 2.5776 -0.3171 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1189 -0.8225 -1.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8048 0.9634 0.4911 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 -1.6121 0.4327 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3707 -0.3857 -0.3865 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4880 -1.9916 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3596 -0.7696 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8044 0.5129 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8267 -0.0272 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7534 -0.9121 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6318 1.6361 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 -0.5931 -0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1694 0.8683 0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5779 0.2096 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0172 1.4831 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1571 -0.2628 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5076 1.1987 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5014 0.6331 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 -2.4707 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2554 -0.6034 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5007 -2.5079 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8879 -2.6664 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1897 2.6282 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5491 -1.2932 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 -1.2961 2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4138 1.3149 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6594 0.0989 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7622 1.8965 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3002 -2.0460 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2661 3.3752 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 -1.4158 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8521 1.5945 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 28 1 0 0 0 0 3 13 1 0 0 0 0 3 32 1 0 0 0 0 4 18 1 0 0 0 0 4 33 1 0 0 0 0 5 19 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 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 20 2 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 31 1 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-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

4.2 InChl

InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1

4.3 InChlKey

PFTAWBLQPZVEMU-UKRRQHHQSA-N

4.4 Canonical SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 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 5.69986e-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 -1.16573e-15 0 0
M  V30 17 C -0.866025 0.5 0 0
M  V30 18 C 0 0 0 0
M  V30 19 O -2.59808 0.5 0 0
M  V30 20 O -2.59808 -1.5 0 0
M  V30 21 O 5.99734e-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 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
白果叶	Ginkgo Leaf	Ginkgo biloba
柏子仁	seed of Chinese Arborvitae	Semen Biotae
草原老鹳草	Meadow Cranesbill	Geranium pratense
茶叶	Common Tea	Camellia sinensis [Syn. Thea sinensis]
重楼排草	Parisshape Loosestrife	Lysimachia paridiformis
茺蔚子	Motherwort Fruit	Fructus Leonuri
葱白	Allium bulb, Wild scallion, Chinese green onion	Bulbus Allii Fistulosi
大黄	root and rhziome of Sorrel Rhubarb	Radix et Rhizoma Rhei

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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	参考文献
Diabetic Nephropathy	disease	21195168
Radiation Syndrome	disease	30840834

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