3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 0 0 0 0 0 0999 V2000
-0.4864 3.4836 -0.1745 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3668 -1.6866 -0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3268 0.1214 0.6493 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8483 1.5825 -0.1012 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4007 -0.1074 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7293 -0.6390 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5079 1.2803 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6097 0.4392 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8862 -0.6814 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6073 2.1255 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0110 0.1509 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2646 -1.9422 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0003 0.2816 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8712 1.5334 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6531 -2.1158 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5063 -1.0189 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3401 -0.4367 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6245 -2.3704 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2229 2.5184 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9784 -1.7605 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6122 -2.8078 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6654 1.1357 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7558 2.1672 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0686 -3.1184 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5819 -1.1751 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3761 3.8767 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9648 -2.5234 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4845 -3.3456 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3649 -1.8034 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 26 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 17 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 10 1 0 0 0 0
8 13 2 0 0 0 0
9 11 2 0 0 0 0
9 20 1 0 0 0 0
10 14 2 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
13 16 1 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
15 16 2 0 0 0 0
15 24 1 0 0 0 0
16 25 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 1-hydroxy-9H-carbazole-3-carboxylate
4.2 InChl
InChI=1S/C14H11NO3/c1-18-14(17)8-6-10-9-4-2-3-5-11(9)15-13(10)12(16)7-8/h2-7,15-16H,1H3
4.3 InChlKey
ZWPODTIRGFOENJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CC2=C(C(=C1)O)NC3=CC=CC=C32
4.5 lsomeric SMILES
-
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
| 中文名称 |
英文名称 |
拉丁文名称 |
| 山黄皮 |
Hollowed Wampee |
Clausena excavata |
7. 相关靶点
8. 相关疾病
