3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-1.5864 2.9015 -0.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3275 -1.8595 -0.1710 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3622 -1.3327 -0.1096 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2005 -0.3804 -0.0404 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6161 0.6718 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8027 0.8531 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 -0.4149 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8574 -0.7011 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7160 1.5438 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7707 -0.6117 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6466 1.9826 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1431 -1.2244 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5855 0.5225 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0339 1.8015 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9709 0.9516 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3730 -2.6517 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4929 3.5748 1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6220 -2.4158 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5802 -3.2111 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4994 -2.3336 -0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2371 2.9882 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6670 0.4106 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6868 2.6695 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8692 1.5625 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5099 -3.3099 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3061 4.6347 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6669 3.1770 1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4333 3.4797 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3508 -1.7947 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0529 -3.4096 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7097 -2.5163 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6768 -4.2918 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4990 -2.6353 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 20 1 0 0 0 0
4 12 2 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
9 15 2 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
11 21 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
16 19 2 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-ethenyl-4,8-dimethoxy-9H-pyrido[3,4-b]indole
4.2 InChl
InChI=1S/C15H14N2O2/c1-4-10-15-13(12(19-3)8-16-10)9-6-5-7-11(18-2)14(9)17-15/h4-8,17H,1H2,2-3H3
4.3 InChlKey
LDWBTKDUAXOZRB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC2=C1NC3=C2C(=CN=C3C=C)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
