CAS号:20013-23-4-异金雀花素 - Isoscoparin-科华智慧

1. 主信息

英文名:	Isoscoparin
中文名:	异金雀花素
CAS编号:	20013-23-4
化学分子式：	C₂₂H₂₂O₁₁
化学分子量：	462.4 g/mol
SMILES：	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O
来源：	大花龙胆
结构类型：	黄酮类/二氢黄酮类
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	10mg	HPLC≥98%	1792	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 55 58 0 1 0 0 0 0 0999 V2000 4.0514 1.1086 0.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7580 -2.3212 -0.8916 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2713 -1.3488 -2.0634 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5989 0.4802 -0.2753 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1251 3.1055 1.9319 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 -2.1614 1.3026 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2675 1.9445 -1.0774 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0902 0.2405 -0.3284 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -3.0089 1.6668 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6147 2.3971 -0.4699 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4055 0.2852 -0.7042 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1803 -0.9579 -0.9168 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7080 -0.9080 -0.8267 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5353 -0.2214 0.2674 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2033 0.5138 -0.5630 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4593 1.1374 0.6194 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0298 -0.1196 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8581 2.5939 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 -1.1104 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 0.9700 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -1.0032 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 1.0734 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7378 0.0841 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0753 -2.0307 1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 -0.7307 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5216 -1.8178 0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3697 -0.4610 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8284 0.8544 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2731 -1.5202 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1820 1.1092 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6268 -1.2654 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0813 0.0493 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0174 3.0395 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8560 -0.5348 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0793 -1.5946 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7611 -0.7370 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0689 1.1201 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6666 0.5896 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6196 3.2073 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9245 2.6940 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0412 -2.7086 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9284 -2.2425 -2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7268 -0.0474 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3427 1.9230 -1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 3.0082 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1093 -2.7837 1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1868 1.6430 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1858 -2.5614 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1457 1.6960 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9562 -2.5583 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3219 -2.0954 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5387 1.2450 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1692 3.1265 1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8332 2.4896 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3711 4.0440 0.4905 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 41 1 0 0 0 0 3 13 1 0 0 0 0 3 42 1 0 0 0 0 4 15 1 0 0 0 0 4 43 1 0 0 0 0 5 18 1 0 0 0 0 5 45 1 0 0 0 0 6 19 1 0 0 0 0 6 46 1 0 0 0 0 7 20 1 0 0 0 0 7 47 1 0 0 0 0 8 23 1 0 0 0 0 8 25 1 0 0 0 0 9 24 2 0 0 0 0 10 30 1 0 0 0 0 10 33 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 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 44 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 48 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 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1

4.3 InChlKey

KOMUHHCFAXYRPO-DGHBBABESA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[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 7.79423 4.5 0 0
M  V30 2 O 6.9282 4 0 0
M  V30 3 C 6.9282 3 0 0
M  V30 4 C 7.79423 2.5 0 0
M  V30 5 C 7.79423 1.5 0 0
M  V30 6 C 6.9282 1 0 0
M  V30 7 C 6.06218 1.5 0 0
M  V30 8 C 6.06218 2.5 0 0
M  V30 9 C 5.19615 1 0 0
M  V30 10 C 5.19615 -1.77636e-15 0 0
M  V30 11 C 4.33013 -0.5 0 0
M  V30 12 O 4.33013 -1.5 0 0
M  V30 13 C 3.4641 -2.22045e-16 0 0
M  V30 14 C 3.4641 1 0 0
M  V30 15 O 4.33013 1.5 0 0
M  V30 16 C 2.59808 1.5 0 0
M  V30 17 C 1.73205 1 0 0
M  V30 18 C 1.73205 -7.77156e-16 0 0
M  V30 19 C 2.59808 -0.5 0 0
M  V30 20 O 2.59808 -1.5 0 0
M  V30 21 C 0.866025 -0.5 0 0
M  V30 22 C 0.866025 -1.5 0 0
M  V30 23 C -1.77636e-15 -2 0 0
M  V30 24 C -0.866025 -1.5 0 0
M  V30 25 C -0.866025 -0.5 0 0
M  V30 26 O 0 -0 0 0
M  V30 27 C -1.73205 -1.11022e-16 0 0
M  V30 28 O -1.73205 1 0 0
M  V30 29 O -1.73205 -2 0 0
M  V30 30 O -2.44249e-15 -3 0 0
M  V30 31 O 1.73205 -2 0 0
M  V30 32 O 0.866025 1.5 0 0
M  V30 33 O 8.66025 3 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 33
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 1 9 15
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 2 11 12
M  V30 15 1 11 13
M  V30 16 1 13 19
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 1 14 16
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 1 17 32
M  V30 23 2 18 19
M  V30 24 1 18 21
M  V30 25 1 19 20
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
大青叶	Isatis leaf	Folium Isatidis
丁香	Clove	Flos Caryophylli
浮萍	all-grass of Common Ducksmeat	Herba Spirodelae
浮叶眼子菜	Floatingleaf Pondweed	Potamogeton natans
蓼大青叶	Indigoplant Leaf	Folium Polygoni Tinctorii
青黛	tural Indigo	Indigo turalis
五味子	Chinese Magnoliavine Equivalent plant: Schisandra	Schisandra chinensis

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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