3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
-0.4955 2.4560 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6561 0.4453 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8023 0.4874 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7955 -0.9118 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0146 1.1871 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6365 -0.9587 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4874 1.2266 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4740 -1.6323 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0112 -1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2193 -0.9074 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2206 0.4862 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1198 2.6789 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9081 1.0570 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8969 -1.6948 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5105 -1.6539 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0702 0.3887 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0690 -1.0482 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4414 -2.7178 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0179 -2.6942 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1697 1.0174 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6656 3.1044 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 3.0147 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6650 3.1024 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9186 2.1422 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8778 -2.7803 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2877 -1.0983 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4081 -2.6228 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8459 -1.8244 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0205 0.9094 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0137 -1.5782 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 13 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 8 1 0 0 0 0
4 9 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 2 0 0 0 0
6 14 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 16 2 0 0 0 0
13 24 1 0 0 0 0
14 17 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7,9-dimethylbenzo[b]quinolizin-6-one
4.2 InChl
InChI=1S/C15H13NO/c1-10-7-11(2)14-12(8-10)9-13-5-3-4-6-16(13)15(14)17/h3-9H,1-2H3
4.3 InChlKey
MOHMJLBJAAEGAZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C2C(=C1)C=C3C=CC=CN3C2=O)C
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
