3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
1.0956 -3.0617 -1.0146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7621 3.0764 -1.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1275 1.0362 -0.2783 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4823 2.7978 -1.1044 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5543 -0.9562 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2797 0.3002 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6420 -1.5166 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1397 0.4482 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4926 -0.9074 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6760 -1.9152 -0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6844 -1.6673 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1484 0.8400 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0763 1.2779 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7426 -1.3756 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2070 2.3547 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5393 -1.1270 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2724 0.1268 1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3099 0.7990 1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6425 -0.5301 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0933 -2.4042 -1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4767 -0.8046 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9085 -2.6460 -0.4081 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9466 1.8098 1.5451 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8413 2.3148 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0467 -2.4100 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4135 -1.6844 1.2922 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.9365 0.5475 2.2605 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9993 1.4643 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5990 -0.9119 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3112 2.2182 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6191 3.7267 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 15 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 15 1 0 0 0 0
4 30 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 12 2 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
13 18 1 0 0 0 0
13 24 1 0 0 0 0
14 19 1 0 0 0 0
14 25 1 0 0 0 0
16 17 2 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 19 2 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
M ISO 4 22 2 23 2 26 2 27 2
4. 国际命名与标识
4.1 IUPAC Name
1,2,3,4-tetradeuterio-6-oxo-5H-benzo[b][1]benzazepine-11-carboxamide
4.2 InChl
InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)/i1D,3D,5D,7D
4.3 InChlKey
CTRLABGOLIVAIY-DNZPNURCSA-N
4.4 Canonical SMILES
C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N
4.5 lsomeric SMILES
[2H]C1=C(C(=C2C(=C1[2H])CC(=O)C3=CC=CC=C3N2C(=O)N)[2H])[2H]
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
