3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
1.2163 2.9449 -0.3274 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1179 -0.1925 0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7936 -2.0708 0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0863 -1.5607 0.0582 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0979 1.4045 -0.1474 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5777 0.6072 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7985 -0.1383 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4702 -0.3083 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4594 -1.4869 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2654 1.9716 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8010 0.0885 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1640 0.2117 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4172 -2.5052 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0848 2.2954 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1335 -0.7953 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7633 -2.1331 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9088 -0.8379 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6867 3.5093 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2941 -1.0040 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4393 -2.4204 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4741 1.2483 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1296 -3.5474 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4034 3.3309 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1863 -0.5290 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5317 -2.9003 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4991 4.2030 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0707 2.7322 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8834 4.0642 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3373 -1.6967 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1659 -0.3458 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3050 -1.5501 1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 17 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
5 11 2 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 11 1 0 0 0 0
9 13 2 0 0 0 0
10 14 2 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 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-methoxy-9H-pyrido[3,4-b]indole-1-carboxylate
4.2 InChl
InChI=1S/C14H12N2O3/c1-18-10-7-15-13(14(17)19-2)12-11(10)8-5-3-4-6-9(8)16-12/h3-7,16H,1-2H3
4.3 InChlKey
WNNUGSXDGKSRRG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CN=C(C2=C1C3=CC=CC=C3N2)C(=O)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
