3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
1.4469 1.5111 0.1354 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2619 0.2875 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4564 -0.9980 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3397 -1.4029 -0.4254 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9127 -0.5688 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3851 1.5114 -0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8723 0.8263 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2349 0.5374 1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1234 0.0906 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1273 -2.9236 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1176 -1.1379 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0205 1.6039 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 -0.3540 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2023 1.0168 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0238 -0.9050 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1805 -1.8226 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6588 -1.2163 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0672 2.3000 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7006 1.1069 -1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1481 2.5625 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8702 1.4135 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6928 0.7065 2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.3214 1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7338 0.9781 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8110 -0.7541 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5282 -0.1100 -1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0451 -3.4539 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1439 -3.2435 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6575 -3.2523 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2037 -2.2040 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9995 2.6795 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1684 -0.8181 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0812 1.6286 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
1 18 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 12 2 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R)-3,3,5-trimethyl-1,2,4,5-tetrahydro-2-benzazepine
4.2 InChl
InChI=1S/C13H19N/c1-10-8-13(2,3)14-9-11-6-4-5-7-12(10)11/h4-7,10,14H,8-9H2,1-3H3/t10-/m1/s1
4.3 InChlKey
DVSDFKWNHPZIDC-SNVBAGLBSA-N
4.4 Canonical SMILES
C[C@@H]1CC(NCC2=CC=CC=C12)(C)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
