CAS号:93780-84-8-4'-去甲基鬼臼毒酮 - 8-(4-Hydroxy-3,5-dimethoxyphenyl)-5,12,14-trioxatetracyclo(7.7.0.0(3,7).0(11,15))hexadeca-1(16),9(10),11(15)-triene-2,6-dione-科华智慧

1. 主信息

英文名:	8-(4-Hydroxy-3,5-dimethoxyphenyl)-5,12,14-trioxatetracyclo(7.7.0.0(3,7).0(11,15))hexadeca-1(16),9(10),11(15)-triene-2,6-dione
中文名:	4'-去甲基鬼臼毒酮
CAS编号:	93780-84-8
化学分子式：	C₂₁H₁₈O₈
化学分子量：	398.4 g/mol
SMILES：	COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(=O)C4=CC5=C(C=C24)OCO5
来源：	合成化合物
结构类型：	-
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)	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	2240	2-8℃	现货	-
科华智慧	10mg	HPLC≥98%	4000	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 51 0 1 0 0 0 0 0999 V2000 -1.6237 -3.7544 -0.2741 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -2.6591 -1.8837 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 -2.6640 1.6065 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 2.2584 1.6350 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1819 1.1477 -0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5611 2.4055 -2.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4026 1.4670 1.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9470 2.7957 -0.9936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2161 -2.1313 0.6340 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0706 -2.2739 -0.8452 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0327 -0.6869 1.1068 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3803 -0.2345 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4537 -3.6624 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5381 -2.0209 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 -0.8808 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5418 -2.8318 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 0.2367 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 0.8456 1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 -0.4599 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2338 1.2378 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2672 0.4261 1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8336 0.9002 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 0.6033 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 1.7605 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2347 1.2863 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0017 1.9536 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1648 2.1979 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 2.1523 -2.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4782 0.5852 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 -2.7595 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5063 -1.5808 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0948 -0.6781 2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 -3.7986 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 -4.4577 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4151 1.3585 2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0107 -0.9372 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4507 -0.0770 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 0.7268 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9921 2.0348 1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3161 3.1584 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6122 3.1657 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2877 2.7499 -3.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2139 1.1043 -3.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5328 2.4894 -2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7595 0.6815 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3379 0.8581 1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2020 -0.4506 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 14 2 0 0 0 0 3 16 2 0 0 0 0 4 20 1 0 0 0 0 4 27 1 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 7 25 1 0 0 0 0 7 29 1 0 0 0 0 8 26 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 15 19 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 21 25 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

(5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione

4.2 InChl

InChI=1S/C21H18O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-18,23H,7-8H2,1-2H3/t12-,17+,18-/m0/s1

4.3 InChlKey

OJDRVIHXHQXFSH-RZAIGCCYSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(=O)C4=CC5=C(C=C24)OCO5

4.5 lsomeric SMILES

COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)C(=O)C4=CC5=C(C=C24)OCO5

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.81708 5.80902 0 0
M  V30 2 O -1.81708 4.80902 0 0
M  V30 3 C -2.68311 4.30902 0 0
M  V30 4 C -2.68311 3.30902 0 0
M  V30 5 C -3.54913 2.80902 0 0
M  V30 6 C -4.41516 3.30902 0 0
M  V30 7 C -4.41516 4.30902 0 0
M  V30 8 C -3.54913 4.80902 0 0
M  V30 9 O -3.54913 5.80902 0 0
M  V30 10 O -5.28118 4.80902 0 0
M  V30 11 C -5.28118 5.80902 0 0
M  V30 12 C -3.54913 1.80902 0 0
M  V30 13 C -4.41516 1.30902 0 0
M  V30 14 C -4.41516 0.309017 0 0
M  V30 15 C -5.36621 -3.10862e-15 0 0
M  V30 16 O -5.954 0.809017 0 0
M  V30 17 C -5.36621 1.61803 0 0
M  V30 18 O -5.67523 2.56909 0 0
M  V30 19 C -3.54913 -0.190983 0 0
M  V30 20 O -3.54913 -1.19098 0 0
M  V30 21 C -2.68311 0.309017 0 0
M  V30 22 C -1.81708 -0.190983 0 0
M  V30 23 C -0.951057 0.309017 0 0
M  V30 24 C -0.951057 1.30902 0 0
M  V30 25 C -1.81708 1.80902 0 0
M  V30 26 C -2.68311 1.30902 0 0
M  V30 27 O 2.22045e-16 1.61803 0 0
M  V30 28 C 0.587785 0.809017 0 0
M  V30 29 O 0 -0 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 2 5 6
M  V30 7 1 5 12
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 10
M  V30 11 1 8 9
M  V30 12 1 10 11
M  V30 13 1 12 26
M  V30 14 1 12 13
M  V30 15 1 13 17
M  V30 16 1 13 14
M  V30 17 1 14 15
M  V30 18 1 14 19
M  V30 19 1 15 16
M  V30 20 1 16 17
M  V30 21 2 17 18
M  V30 22 2 19 20
M  V30 23 1 19 21
M  V30 24 1 21 26
M  V30 25 2 21 22
M  V30 26 1 22 23
M  V30 27 1 23 29
M  V30 28 2 23 24
M  V30 29 1 24 25
M  V30 30 1 24 27
M  V30 31 2 25 26
M  V30 32 1 27 28
M  V30 33 1 28 29
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

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型