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
-0.5522 -0.6545 2.4931 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0819 2.9023 0.8569 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0394 0.9161 0.1384 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1785 2.8298 0.8322 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7761 -1.5678 1.4229 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5377 -2.1055 0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5862 -0.9281 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4739 -1.1644 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1645 0.2646 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2611 0.2037 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7818 -1.5281 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7040 -1.7552 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9477 0.8421 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2984 0.9155 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0615 2.2594 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5505 -0.9486 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7085 -1.0292 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1335 0.2367 -1.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5047 0.3113 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3373 -2.4050 1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3074 -2.9304 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1028 -2.5300 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1241 -2.4553 0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8865 -2.8074 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6315 1.7608 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1671 1.9564 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4731 -1.4236 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0195 -1.1129 3.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6411 -1.5112 -1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7285 0.6886 -2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2735 0.8889 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2429 3.7843 1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0548 2.3254 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 28 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 13 2 0 0 0 0
10 14 2 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
12 17 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 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R)-5-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)/t14-/m1/s1
4.3 InChlKey
BMPDWHIDQYTSHX-CQSZACIVSA-N
4.4 Canonical SMILES
C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O
4.5 lsomeric SMILES
C1[C@H](C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O
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
