CAS号:94805-82-0-甘草香豆素 - Glycycoumarin-科华智慧

1. 主信息

英文名:	Glycycoumarin
中文名:	甘草香豆素
CAS编号:	94805-82-0
化学分子式：	C₂₁H₂₀O₆
化学分子量：	368.4 g/mol
SMILES：	CC(=CCC1=C(C2=C(C=C1O)OC(=O)C(=C2)C3=C(C=C(C=C3)O)O)OC)C
来源：	-
结构类型：	香豆素类
其它名称或标识：	glycycoumarin

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≥97%	1600	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 47 49 0 0 0 0 0 0 0999 V2000 -0.6388 2.6684 0.3898 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 -1.3428 -0.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 2.6814 -0.0778 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 2.6955 0.5878 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0490 -0.7414 2.1967 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8356 -2.1135 -0.3433 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4938 0.6324 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9033 0.6576 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 -0.0278 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5429 1.9709 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1805 -0.0500 -0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9327 2.0030 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 -0.0335 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9291 0.6265 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 2.6680 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2131 -0.0969 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 2.0628 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8118 -0.6990 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5998 -1.7906 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7219 -0.7503 1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9239 -0.1222 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9389 -1.4277 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1406 -0.7996 -1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8041 -2.3047 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1981 -2.3865 1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9409 -2.5276 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6482 -1.4523 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9775 -0.7900 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9006 0.6346 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8269 -1.0806 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 3.7143 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6212 -0.2045 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5432 0.3821 -2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8487 2.0691 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3295 -1.9346 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6888 -0.8153 -2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9032 -1.8301 2.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8647 -3.4217 1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2912 -2.3739 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7323 -1.9673 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0128 -2.7554 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -3.4738 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0903 -1.8572 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 -3.0410 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8461 -2.8189 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2314 -0.2236 2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0340 -2.5060 0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 24 1 0 0 0 0 3 12 1 0 0 0 0 3 34 1 0 0 0 0 4 17 2 0 0 0 0 5 20 1 0 0 0 0 5 46 1 0 0 0 0 6 27 1 0 0 0 0 6 47 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 10 15 1 0 0 0 0 11 18 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 31 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 27 2 0 0 0 0 22 35 1 0 0 0 0 23 27 1 0 0 0 0 23 36 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)chromen-2-one

4.2 InChl

InChI=1S/C21H20O6/c1-11(2)4-6-14-18(24)10-19-16(20(14)26-3)9-15(21(25)27-19)13-7-5-12(22)8-17(13)23/h4-5,7-10,22-24H,6H2,1-3H3

4.3 InChlKey

NZYSZZDSYIBYLC-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCC1=C(C2=C(C=C1O)OC(=O)C(=C2)C3=C(C=C(C=C3)O)O)OC)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 7.79423 -1.5 0 0
M  V30 2 C 6.9282 -2 0 0
M  V30 3 C 6.06218 -1.5 0 0
M  V30 4 C 6.06218 -0.5 0 0
M  V30 5 C 5.19615 -7.54952e-15 0 0
M  V30 6 C 4.33013 -0.5 0 0
M  V30 7 C 3.4641 -4.66294e-15 0 0
M  V30 8 C 3.4641 1 0 0
M  V30 9 C 4.33013 1.5 0 0
M  V30 10 C 5.19615 1 0 0
M  V30 11 O 6.06218 1.5 0 0
M  V30 12 O 2.59808 1.5 0 0
M  V30 13 C 1.73205 1 0 0
M  V30 14 O 0.866025 1.5 0 0
M  V30 15 C 1.73205 -2.77556e-15 0 0
M  V30 16 C 2.59808 -0.5 0 0
M  V30 17 C 0.866025 -0.5 0 0
M  V30 18 C 0.866025 -1.5 0 0
M  V30 19 C -2.22045e-15 -2 0 0
M  V30 20 C -0.866025 -1.5 0 0
M  V30 21 C -0.866025 -0.5 0 0
M  V30 22 C 0 -0 0 0
M  V30 23 O -1.73205 -2 0 0
M  V30 24 O 1.73205 -2 0 0
M  V30 25 O 4.33013 -1.5 0 0
M  V30 26 C 3.4641 -2 0 0
M  V30 27 C 6.9282 -3 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 27
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 1 7 16
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 8 12
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 1 12 13
M  V30 17 2 13 14
M  V30 18 1 13 15
M  V30 19 2 15 16
M  V30 20 1 15 17
M  V30 21 1 17 22
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 1 18 24
M  V30 25 2 19 20
M  V30 26 1 20 21
M  V30 27 1 20 23
M  V30 28 2 21 22
M  V30 29 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

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
山黄皮	Hollowed Wampee	Clausena excavata

回顶

7. 相关靶点

基因靶点	靶点位置	参考文献
MAPK8	10q11.22	30024038
NFE2L2	2q31.2	26169726

回顶

8. 相关疾病

疾病名称	疾病类型	参考文献
Chemical and Drug Induced Liver Injury	disease	30024038
Liver neoplasms	group	26169726

回顶