CAS号:19993-32-9-柯伊利素-7-O-葡萄糖苷

1. 主信息

英文名:	Thermopsoside
中文名:	柯伊利素-7-O-葡萄糖苷
CAS编号:	19993-32-9
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(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
来源：	旱芹
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	5mg	HPLC≥98%	1600	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 -3.6714 0.0113 -0.5716 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9277 0.7599 1.5094 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6751 -2.1968 1.1513 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8846 -2.7277 -1.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3519 -1.3466 2.7515 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9860 -0.1249 -3.2301 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6881 0.4168 0.4441 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6899 4.5934 -0.1846 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8586 4.3111 -0.7405 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6866 -3.5160 -0.4416 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 -2.5370 -0.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3581 -1.9678 0.6479 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4756 -1.5869 -0.8280 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6911 -0.8541 1.4554 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1354 -1.0811 -1.3668 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4104 -0.3667 0.7780 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2555 -0.5852 -2.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7844 1.3426 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6066 0.5989 0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 2.6821 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 1.1979 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5497 2.5359 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6273 3.2839 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 3.1426 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8628 0.9833 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9795 2.2600 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0133 0.0575 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 -1.3105 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3084 0.5458 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8989 -2.1848 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3952 -0.3282 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1905 -1.6935 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4637 -4.3148 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8122 -2.9117 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2523 -0.8213 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3901 -0.0227 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3763 -1.8750 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6565 -1.1646 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9575 0.2517 -2.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5786 -1.3808 -3.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0758 -2.8984 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1979 -3.4100 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7324 -2.0879 2.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7058 0.5757 -2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5825 -0.4396 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7157 3.2563 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8957 2.6970 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 4.9008 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8137 -1.7124 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5077 1.5988 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3959 0.0667 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0714 -2.0211 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5639 -3.9821 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3287 -4.2727 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3190 -5.3504 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 41 1 0 0 0 0 4 13 1 0 0 0 0 4 42 1 0 0 0 0 5 14 1 0 0 0 0 5 43 1 0 0 0 0 6 17 1 0 0 0 0 6 44 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 23 1 0 0 0 0 8 48 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 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 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 47 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-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1

4.3 InChlKey

GAMYVSCDDLXAQW-MIUGBVLSSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)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 -6.06218 -1.5 0 0
M  V30 2 O -5.19615 -1 0 0
M  V30 3 C -5.19615 -8.43769e-15 0 0
M  V30 4 C -6.06218 0.5 0 0
M  V30 5 C -6.06218 1.5 0 0
M  V30 6 C -5.19615 2 0 0
M  V30 7 C -4.33013 1.5 0 0
M  V30 8 C -4.33013 0.5 0 0
M  V30 9 C -3.4641 2 0 0
M  V30 10 C -3.4641 3 0 0
M  V30 11 C -2.59808 3.5 0 0
M  V30 12 O -2.59808 4.5 0 0
M  V30 13 C -1.73205 3 0 0
M  V30 14 C -0.866025 3.5 0 0
M  V30 15 C -6.43929e-15 3 0 0
M  V30 16 C -4.66294e-15 2 0 0
M  V30 17 C -0.866025 1.5 0 0
M  V30 18 C -1.73205 2 0 0
M  V30 19 O -2.59808 1.5 0 0
M  V30 20 O 0.866025 1.5 0 0
M  V30 21 C 0.866025 0.5 0 0
M  V30 22 C 1.73205 4.66294e-15 0 0
M  V30 23 C 1.73205 -1 0 0
M  V30 24 C 0.866025 -1.5 0 0
M  V30 25 C 1.88738e-15 -1 0 0
M  V30 26 O 0 0 0 0
M  V30 27 C -0.866025 -1.5 0 0
M  V30 28 O -0.866025 -2.5 0 0
M  V30 29 O 0.866025 -2.5 0 0
M  V30 30 O 2.59808 -1.5 0 0
M  V30 31 O 2.59808 0.5 0 0
M  V30 32 O -0.866025 4.5 0 0
M  V30 33 O -6.9282 -9.32587e-15 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 19
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 18
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 1 14 32
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 16 20
M  V30 23 2 17 18
M  V30 24 1 18 19
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
菊花	Chrysanthemum Flower	Flos Chrysanthemi
水红花子	Prince's-feather Fruit	Fructus Polygoni Orientalis
银杏叶	Ginkgo Folium	-

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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