CAS号:116709-70-7-西北甘草异黄酮 - Glycyrrhisoflavone-科华智慧

1. 主信息

英文名:	Glycyrrhisoflavone
中文名:	西北甘草异黄酮
CAS编号:	116709-70-7
化学分子式：	C₂₀H₁₈O₆
化学分子量：	354.4 g/mol
SMILES：	CC(=CCC1=C(C(=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O)O)C
来源：	甘草
结构类型：	异黄酮类/二氢异黄酮类
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≥99%	1920	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 44 46 0 0 0 0 0 0 0999 V2000 2.6187 1.0154 -1.7928 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8216 1.9394 0.3227 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8915 3.6742 1.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9161 -0.4427 1.6166 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 -1.3911 2.3711 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8716 -0.7148 -0.5817 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 1.0827 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1157 0.4918 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6383 0.7822 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 0.2054 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1394 -0.4591 -1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 -0.1810 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 0.0155 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4996 1.6562 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 2.2478 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 0.3298 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5304 2.5341 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2912 1.2104 -1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5261 -1.5189 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6769 -0.8729 1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 0.1515 -1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3797 -2.8536 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0277 -1.0493 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5533 -0.5385 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7891 -3.8559 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7732 -3.4583 -1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4637 -0.7042 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0454 0.0704 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7708 -0.8881 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4282 2.9381 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8253 1.7796 -2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9858 -1.1415 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 0.5484 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6683 -1.5875 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2523 -3.3704 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5150 -4.5623 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9185 -4.4151 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0377 -2.8148 -1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2339 -4.3786 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5579 -3.7172 -2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3549 1.1304 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8632 3.7117 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 -1.1907 2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -1.2124 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 41 1 0 0 0 0 3 17 1 0 0 0 0 3 42 1 0 0 0 0 4 13 2 0 0 0 0 5 20 1 0 0 0 0 5 43 1 0 0 0 0 6 24 1 0 0 0 0 6 44 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 13 1 0 0 0 0 9 18 2 0 0 0 0 10 27 1 0 0 0 0 11 19 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 20 2 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 18 31 1 0 0 0 0 19 22 2 0 0 0 0 19 32 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 33 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 34 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one

4.2 InChl

InChI=1S/C20H18O6/c1-10(2)3-4-11-5-12(6-16(23)19(11)24)14-9-26-17-8-13(21)7-15(22)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3

4.3 InChlKey

JOQWUUJQWPZLAT-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCC1=C(C(=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O)O)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.59808 4.5 0 0
M  V30 2 C 3.4641 4 0 0
M  V30 3 C 3.4641 3 0 0
M  V30 4 C 2.59808 2.5 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 3.4641 4.66294e-15 0 0
M  V30 8 C 2.59808 -0.5 0 0
M  V30 9 C 1.73205 1.88738e-15 0 0
M  V30 10 C 1.73205 1 0 0
M  V30 11 C 0.866025 -0.5 0 0
M  V30 12 C 0.866025 -1.5 0 0
M  V30 13 O 3.44169e-15 -2 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 -2.59808 -1.5 0 0
M  V30 17 C -2.59808 -0.5 0 0
M  V30 18 C -1.73205 -2.10942e-15 0 0
M  V30 19 C -0.866025 -0.5 0 0
M  V30 20 C 0 -0 0 0
M  V30 21 O -4.05231e-15 1 0 0
M  V30 22 O -1.73205 1 0 0
M  V30 23 O -3.4641 -2 0 0
M  V30 24 O 4.33013 -0.5 0 0
M  V30 25 O 4.33013 1.5 0 0
M  V30 26 C 4.33013 4.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 26
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 25
M  V30 10 2 7 8
M  V30 11 1 7 24
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 9 11
M  V30 15 1 11 20
M  V30 16 2 11 12
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 14 19
M  V30 20 2 14 15
M  V30 21 1 15 16
M  V30 22 2 16 17
M  V30 23 1 16 23
M  V30 24 1 17 18
M  V30 25 2 18 19
M  V30 26 1 18 22
M  V30 27 1 19 20
M  V30 28 2 20 21
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
冬瓜皮	Chinese Waxgourd Peel	Exocarpium Benincasae
甘草	Root of Ural Licorice	Radix Glycyrrhizae

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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