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
3.9628 1.1265 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4858 -2.0760 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9248 0.1102 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4945 -0.0732 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5085 -1.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7367 -1.4470 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7682 1.2411 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5976 0.8063 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8945 -1.3521 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1562 1.0620 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0276 -1.9881 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7088 -0.2164 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8944 0.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1038 -1.0968 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0521 2.2558 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6814 2.5244 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6153 -3.0782 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3397 2.2399 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3754 1.8665 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3254 -2.3478 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1914 -3.0605 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7885 -0.3480 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1171 -1.4917 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9933 2.0439 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5851 3.1004 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2778 2.5559 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1530 2.8300 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1542 2.8295 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6436 3.0472 0.0006 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 5 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
6 11 1 0 0 0 0
7 10 2 0 0 0 0
7 18 1 0 0 0 0
8 13 2 0 0 0 0
8 19 1 0 0 0 0
9 12 2 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 14 2 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methoxy-6-methyl-9H-carbazole
4.2 InChl
InChI=1S/C14H13NO/c1-9-3-5-13-11(7-9)12-8-10(16-2)4-6-14(12)15-13/h3-8,15H,1-2H3
4.3 InChlKey
GQGQTPKMCGBOKG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)NC3=C2C=C(C=C3)OC
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
7. 相关靶点
8. 相关疾病
