3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
0.3187 -0.9548 0.1506 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0908 0.1642 0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3141 -0.9117 0.2432 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0269 0.1689 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3522 1.3938 0.0690 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8155 -0.4377 1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8404 1.1282 1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8934 -0.4274 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9184 0.9696 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5498 -2.3679 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6749 0.0800 -2.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5723 0.1710 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3836 1.3506 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4799 0.0542 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2559 1.2010 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0719 -1.2003 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6459 1.0915 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4620 -1.3096 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2490 -0.1637 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5647 2.3851 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1366 -0.7490 2.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8097 -0.8270 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8500 1.5164 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1815 1.5869 2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1848 -2.6276 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0256 -3.0115 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6145 -2.6174 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5994 0.0405 -2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1130 -0.8176 -2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0664 0.9511 -2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9800 -0.7236 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9906 0.1922 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9744 1.0450 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 2.3319 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8500 2.2038 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4968 -2.1175 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2598 1.9831 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9323 -2.2867 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3313 -0.2489 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 8 2 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
9 13 2 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,7R)-1,10,10-trimethyl-4-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene
4.2 InChl
InChI=1S/C17H20N2/c1-16(2)14-9-10-17(16,3)15-13(14)11-19(18-15)12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3/t14-,17+/m0/s1
4.3 InChlKey
VVPMADGORGSUFT-WMLDXEAASA-N
4.4 Canonical SMILES
C[C@]12CC[C@H](C1(C)C)C3=CN(N=C23)C4=CC=CC=C4
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
