3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
-1.6989 -0.9477 1.8155 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8474 0.8490 0.3222 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6575 1.2920 0.0962 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3721 1.4204 0.2223 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3468 2.1772 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7776 0.0034 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7079 2.0624 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1266 -0.0501 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5533 0.5001 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3016 -0.9461 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6368 -1.6923 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7457 1.1929 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0861 -1.5722 -1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 0.2284 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7726 -3.0631 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9354 -2.9351 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4225 2.0590 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0102 -3.6800 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8787 0.1383 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8018 1.9612 -1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5298 1.0023 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4252 2.7849 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6616 2.6954 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4171 -1.0161 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9104 0.4380 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5958 1.5932 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1141 3.0660 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8415 -0.5981 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0388 -0.6002 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5417 1.2144 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 -1.0098 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4935 -3.6656 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5419 -3.4161 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8722 2.8279 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1052 -4.7421 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4650 -0.6097 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3068 2.6391 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6038 0.9258 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 30 1 0 0 0 0
4 9 2 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 15 2 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
14 19 2 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
4.2 InChl
InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2
4.3 InChlKey
JLOAJISUHPIQOX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42
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
