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
-2.6109 -0.8456 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2480 -1.3276 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
0.2751 2.8176 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1397 0.8647 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4683 1.5500 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4573 0.3627 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3015 -0.5086 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1260 1.4147 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2314 0.5499 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0166 -0.8552 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1035 -2.2093 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5504 1.0274 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1006 -1.7380 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6267 0.1369 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4024 -1.2396 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6024 2.1664 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6018 2.1641 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0891 0.3672 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0908 0.3669 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4028 -2.3355 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7521 -2.7317 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7518 -2.7318 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1975 -2.2090 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7883 2.0867 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9382 -2.8124 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1820 3.2592 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5474 3.4067 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6441 0.5183 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2448 -1.9253 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 7 2 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 8 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 13 2 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
M CHG 1 2 1
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-9-ium-4-amine
4.2 InChl
InChI=1S/C12H13N3/c1-15-7-6-9-11(13)8-4-2-3-5-10(8)14-12(9)15/h2-5H,6-7H2,1H3,(H2,13,14)/p+1
4.3 InChlKey
HQMPUWYVYYFFSK-UHFFFAOYSA-O
4.4 Canonical SMILES
CN1CCC2=C(C3=CC=CC=C3[NH+]=C21)N
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
