3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
-5.5595 -0.6675 -0.2632 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4569 3.9658 -0.8078 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1814 -1.2911 1.4803 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3349 0.1158 0.8604 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8460 1.4327 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1352 -0.1059 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2577 -1.0373 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0956 2.6653 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5934 -0.3077 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6228 -0.3705 -1.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2559 -1.6141 -1.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2327 -1.7610 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8749 3.9591 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9215 1.5377 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4057 2.8572 -0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0724 -0.0819 1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9665 -0.4799 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1913 -2.7837 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4338 -0.2552 1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8809 -0.4530 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1285 -3.0485 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0814 -2.2761 1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4003 0.1894 1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8624 2.7110 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1247 2.6113 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1841 -0.4141 -2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0377 0.5484 -1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8323 -1.6469 -2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3890 -2.5039 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1969 4.8136 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6649 4.0888 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5136 0.6888 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3526 3.1066 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6191 2.7493 -2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7476 0.0778 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9394 4.8491 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3193 -0.6417 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2061 -3.3885 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1322 -0.2309 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8648 -3.8342 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7847 -2.4296 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
2 36 1 0 0 0 0
3 7 1 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 14 2 0 0 0 0
6 9 2 0 0 0 0
6 16 1 0 0 0 0
7 12 2 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 18 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 19 2 0 0 0 0
16 35 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
13-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
4.2 InChl
InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-7,9,12,18,21H,3-4,8,10-11H2
4.3 InChlKey
ADSCCBORDDPTRQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=C(C=CC(=C2)Cl)C(C3=C1C=CC=N3)C4=CCNCC4
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
