CAS号:28608-75-5-荭草苷 - Orientin-科华智慧

1. 主信息

英文名:	Orientin
中文名:	荭草苷
CAS编号:	28608-75-5
化学分子式：	C₂₁H₂₀O₁₁
化学分子量：	448.4 g/mol
SMILES：	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O)O
来源：	胡卢巴皂荚黄荆钩吻蓝侧金盏花
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	8-C-beta-glucopyranosyl-3',4',5,7-tetrahydroxyflav-2-en-3-one luteolin 8-C-beta-D-glucopyranoside luteolin-8-c-glucoside orientin orientine

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%	300	点击购买	2-8℃,避光	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 52 55 0 1 0 0 0 0 0999 V2000 0.5829 -1.9481 -0.9233 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 -1.8053 2.6683 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 -2.6929 2.5631 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9479 -4.3270 0.2369 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2984 0.7334 0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0623 -3.2039 -3.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2231 -1.9545 0.1748 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6982 2.7369 -0.3064 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 4.1455 -0.3708 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5121 -0.3365 -0.8772 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9333 1.8222 0.1459 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4899 -1.7581 1.5113 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4902 -2.9336 1.5561 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3789 -1.8309 0.2603 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2138 -3.1055 0.2206 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2154 -3.1322 -0.9382 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2478 -0.5975 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 -3.1930 -2.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6681 0.6671 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6363 -0.7289 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4759 1.7945 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4435 0.4009 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 1.6671 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 3.1154 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3058 1.9779 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 3.1334 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 1.9338 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4657 0.8089 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 3.0170 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8591 0.7674 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8923 2.9756 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 1.8507 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0955 -0.8404 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0307 -3.8545 1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0104 -2.7251 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9382 -2.2936 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4508 -4.0026 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 -2.3171 -2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5294 -4.0956 -2.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -1.8058 3.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 -3.4487 2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3145 -5.0566 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5262 0.3011 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 -2.3990 -3.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 4.1022 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1890 -1.8497 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1880 3.5589 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9224 -0.0359 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0062 3.9019 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4424 3.8205 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8586 -0.9841 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2351 0.9714 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 40 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 15 1 0 0 0 0 4 42 1 0 0 0 0 5 19 1 0 0 0 0 5 25 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 20 1 0 0 0 0 7 46 1 0 0 0 0 8 23 1 0 0 0 0 8 47 1 0 0 0 0 9 24 2 0 0 0 0 10 30 1 0 0 0 0 10 51 1 0 0 0 0 11 32 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

4.2 InChl

InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1

4.3 InChlKey

PLAPMLGJVGLZOV-VPRICQMDSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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 2.59808 -0.5 0 0
M  V30 2 C 3.4641 3.9968e-15 0 0
M  V30 3 C 4.33013 -0.5 0 0
M  V30 4 C 4.33013 -1.5 0 0
M  V30 5 C 3.4641 -2 0 0
M  V30 6 C 2.59808 -1.5 0 0
M  V30 7 C 1.73205 -2 0 0
M  V30 8 C 1.73205 -3 0 0
M  V30 9 C 0.866025 -3.5 0 0
M  V30 10 O 0.866025 -4.5 0 0
M  V30 11 C 3.33067e-15 -3 0 0
M  V30 12 C 1.77636e-15 -2 0 0
M  V30 13 O 0.866025 -1.5 0 0
M  V30 14 C -0.866025 -1.5 0 0
M  V30 15 C -1.73205 -2 0 0
M  V30 16 C -1.73205 -3 0 0
M  V30 17 C -0.866025 -3.5 0 0
M  V30 18 O -0.866025 -4.5 0 0
M  V30 19 O -2.59808 -1.5 0 0
M  V30 20 C -0.866025 -0.5 0 0
M  V30 21 C -1.73205 -2.55351e-15 0 0
M  V30 22 C -1.73205 1 0 0
M  V30 23 C -0.866025 1.5 0 0
M  V30 24 C -1.44329e-15 1 0 0
M  V30 25 O 0 -0 0 0
M  V30 26 C 0.866025 1.5 0 0
M  V30 27 O 0.866025 2.5 0 0
M  V30 28 O -0.866025 2.5 0 0
M  V30 29 O -2.59808 1.5 0 0
M  V30 30 O -2.59808 -0.5 0 0
M  V30 31 O 5.19615 -2 0 0
M  V30 32 O 5.19615 3.9968e-15 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 32
M  V30 6 1 4 5
M  V30 7 1 4 31
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 13
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 9 11
M  V30 15 1 11 17
M  V30 16 2 11 12
M  V30 17 1 12 13
M  V30 18 1 12 14
M  V30 19 2 14 15
M  V30 20 1 14 20
M  V30 21 1 15 16
M  V30 22 1 15 19
M  V30 23 2 16 17
M  V30 24 1 17 18
M  V30 25 1 20 25
M  V30 26 1 20 21
M  V30 27 1 21 22
M  V30 28 1 21 30
M  V30 29 1 22 23
M  V30 30 1 22 29
M  V30 31 1 23 24
M  V30 32 1 23 28
M  V30 33 1 24 25
M  V30 34 1 24 26
M  V30 35 1 26 27
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
长瓣金莲花	Langpetal Globeflower	Trollius macropetalus
单叶蔓荆	Simpleleaf Shrub Chastetree	Vitex rotundifolia [Syn. Vitex trifollia var. simp
地枫皮	Difengpi Bark	Cortex Illicii
丁香	Clove	Flos Caryophylli
冬淩草	Blushred Rabdosia	Rabdosia rubescens
浮萍	all-grass of Common Ducksmeat	Herba Spirodelae
骨碎补	rhizome of Heartleaf Dryria	Rhizoma Dryriae
黑芝麻	Black Sesame	Semen Sesami Nigrum
红草	Prince’s-feather	Polygonum orientale
荭草花	Spica Polygoni orientalis	-

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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