CAS号:482-36-0-金丝桃苷 - Hyperoside-科华智慧

1. 主信息

英文名:	Hyperoside
中文名:	金丝桃苷
CAS编号:	482-36-0
化学分子式：	C₂₁H₂₀O₁₂
化学分子量：	464.4 g/mol
SMILES：	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
来源：	楝兴安杜鹃夏枯草艾纳香益母草
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	hyperin hyperoside quercetin galactoside quercetin-3-O-galactoside

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%	74	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	604	点击购买	2-8℃	现货	-
科华智慧	1g	HPLC≥98%	4000	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 53 56 0 1 0 0 0 0 0999 V2000 -1.0680 2.4696 0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6231 0.4701 1.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1135 1.6028 0.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 3.7970 0.6957 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1807 -0.5008 0.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 4.5391 -1.2315 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9467 -1.7534 -0.1673 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6635 2.0531 1.2589 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2043 2.4313 0.7704 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 -1.2353 -1.0982 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9810 -3.2482 -2.1117 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4688 -4.9605 0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7627 1.6571 -0.4065 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3094 3.1115 -0.5376 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8749 0.8914 0.5739 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8137 3.1605 -0.8687 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3962 1.0837 0.2298 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2802 4.5867 -0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5808 0.0022 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7439 -1.2410 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 0.9120 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0213 0.3671 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0526 -0.9432 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 -2.2137 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 1.1463 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2461 -1.4840 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1606 -2.2763 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 -3.0726 1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3734 0.6033 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4062 -0.7092 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 -3.1973 -0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6524 -3.9935 1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4519 -4.0559 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7345 1.1725 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8975 3.6273 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0856 1.2101 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6154 2.6673 -1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 0.6134 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3894 5.1089 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 5.1655 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3538 0.6646 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4821 3.7143 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 -0.9378 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 4.0127 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2670 -2.5074 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 -1.6158 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0077 -3.0358 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2806 1.2028 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8329 -4.6564 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3231 2.7035 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4136 -2.1514 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6538 -3.9398 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4882 -5.4677 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 14 1 0 0 0 0 4 42 1 0 0 0 0 5 15 1 0 0 0 0 5 43 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 23 1 0 0 0 0 8 21 2 0 0 0 0 9 25 1 0 0 0 0 9 50 1 0 0 0 0 10 30 1 0 0 0 0 10 51 1 0 0 0 0 11 31 1 0 0 0 0 11 52 1 0 0 0 0 12 33 1 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 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 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 1 0 0 0 0 27 46 1 0 0 0 0 28 32 2 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 49 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-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1

4.3 InChlKey

OVSQVDMCBVZWGM-DTGCRPNFSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)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 33 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.73205 -3 0 0
M  V30 2 C -1.73205 -4 0 0
M  V30 3 C -2.59808 -4.5 0 0
M  V30 4 C -3.4641 -4 0 0
M  V30 5 C -3.4641 -3 0 0
M  V30 6 C -2.59808 -2.5 0 0
M  V30 7 C -2.59808 -1.5 0 0
M  V30 8 C -1.73205 -1 0 0
M  V30 9 C -1.73205 -3.33067e-15 0 0
M  V30 10 O -0.866025 0.5 0 0
M  V30 11 C -2.59808 0.5 0 0
M  V30 12 C -2.59808 1.5 0 0
M  V30 13 C -3.4641 2 0 0
M  V30 14 C -4.33013 1.5 0 0
M  V30 15 C -4.33013 0.5 0 0
M  V30 16 C -3.4641 -5.77316e-15 0 0
M  V30 17 O -3.4641 -1 0 0
M  V30 18 O -5.19615 2 0 0
M  V30 19 O -1.73205 2 0 0
M  V30 20 O -0.866025 -1.5 0 0
M  V30 21 C 3.88578e-16 -1 0 0
M  V30 22 C 0.866025 -1.5 0 0
M  V30 23 C 1.73205 -1 0 0
M  V30 24 C 1.73205 -4.44089e-16 0 0
M  V30 25 C 0.866025 0.5 0 0
M  V30 26 O 0 -0 0 0
M  V30 27 C 0.866025 1.5 0 0
M  V30 28 O -1.11022e-16 2 0 0
M  V30 29 O 2.59808 0.5 0 0
M  V30 30 O 2.59808 -1.5 0 0
M  V30 31 O 0.866025 -2.5 0 0
M  V30 32 O -4.33013 -4.5 0 0
M  V30 33 O -2.59808 -5.5 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 33
M  V30 6 1 4 5
M  V30 7 1 4 32
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 17
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 8 20
M  V30 14 2 9 10
M  V30 15 1 9 11
M  V30 16 1 11 16
M  V30 17 2 11 12
M  V30 18 1 12 13
M  V30 19 1 12 19
M  V30 20 2 13 14
M  V30 21 1 14 15
M  V30 22 1 14 18
M  V30 23 2 15 16
M  V30 24 1 16 17
M  V30 25 1 20 21
M  V30 26 1 21 26
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 1 22 31
M  V30 30 1 23 24
M  V30 31 1 23 30
M  V30 32 1 24 25
M  V30 33 1 24 29
M  V30 34 1 25 26
M  V30 35 1 25 27
M  V30 36 1 27 28
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
半枝莲	all - grass of Barbed Skullcap	Herba Scutellariae barbatae
粗叶悬钩子	Roughleaf Raspberry	Rubus alceaefolius
地耳草	all - grass of Japanese St. Johnswort	Herba Hyperici Japonici
杜仲叶	Eucommiae Folium	-
佛甲草	Linear Stonecrop	Sedum lineare [Syn. Sedum obtuso-lineare ]
覆盆子	Rubi Fructus	-
钩藤	Gambir Plant	Ramulus Uncariae cum Uncis
贯叶连翘	-	-
鬼箭羽	twig of Winged Euonymus	Ramulus Euonymi
鬼箭羽	twig of Winged Euonymus	Ramulus Euonymi

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7. 相关靶点

基因靶点	靶点位置	参考文献
EPHB1	3q22.2	23291593

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8. 相关疾病

疾病名称	疾病类型	参考文献
Myocardial Infarction	disease	23291593
Myocardial Reperfusion Injury	phenotype	23291593

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