3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
0.5333 0.7014 -2.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9963 -3.0000 -0.4547 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0370 -0.9094 -0.1583 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0767 -2.6899 -1.3193 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7517 1.5988 -1.4039 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5660 2.1181 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5746 0.9462 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4856 1.1607 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1702 -0.2639 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2577 -0.2077 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7758 1.5433 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7122 1.7353 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2665 -0.9337 0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9883 -0.8683 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0211 -2.2559 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6932 0.9943 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.9415 1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4686 -0.3451 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1797 -0.2655 1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3043 2.4476 -1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1401 2.5431 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3408 2.9396 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1032 2.4831 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9093 2.7878 0.1025 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1133 -1.9794 1.0883 H 1 0 0 0 0 0 0 0 0 0 0 0
1.6934 -1.8001 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6234 1.4653 1.2564 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4994 1.4136 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 1.1672 -3.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2185 -0.9338 1.7383 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7975 -0.7366 2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8557 -2.0837 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1101 -3.6325 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 29 1 0 0 0 0
2 15 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 15 1 0 0 0 0
4 32 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 14 2 0 0 0 0
10 13 2 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
14 19 1 0 0 0 0
14 26 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
M ISO 4 24 2 25 2 27 2 30 2
4. 国际命名与标识
4.1 IUPAC Name
1,2,3,4-tetradeuterio-6-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
4.2 InChl
InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)/i1D,3D,5D,7D
4.3 InChlKey
BMPDWHIDQYTSHX-DNZPNURCSA-N
4.4 Canonical SMILES
C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C2C(=C1[2H])CC(C3=CC=CC=C3N2C(=O)N)O)[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
