3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
3.4707 -0.8628 1.6849 S 0 0 2 0 0 0 0 0 0 0 0 0
-6.4675 0.0370 -0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5442 -1.8593 2.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2204 0.5375 -0.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9655 1.0851 0.2838 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1346 0.8108 0.3992 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0513 1.5198 0.2755 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0944 2.0006 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3464 -0.2450 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7281 2.1313 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9859 -0.1644 1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2814 0.9943 -0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1688 0.5647 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1983 0.0820 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 -0.8243 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 -1.5756 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4189 1.3534 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7487 -1.3834 -1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2215 0.3583 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7329 -2.8918 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9973 -2.6911 -1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9855 -3.4441 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3745 -0.8030 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0199 2.2855 -0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5945 0.3098 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3844 2.2263 -1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1710 1.2397 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7125 -0.7912 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9613 1.6474 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5511 2.9963 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2375 -0.6998 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9337 -0.9275 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8266 2.6288 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0934 2.7674 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5502 -1.1669 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1219 0.1593 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2126 0.6341 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7434 1.9885 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8337 -0.9478 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3146 0.4559 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0222 -0.8098 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4947 -3.5070 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4189 -3.1235 -2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1755 -4.4645 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4215 3.0726 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4973 -0.4217 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9838 -1.8258 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2330 -0.4491 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8330 2.9542 -1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2348 1.1945 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5986 -1.1154 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4306 -1.4401 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0751 0.5115 -0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
4 28 1 0 0 0 0
4 53 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 13 2 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 20 2 0 0 0 0
17 19 1 0 0 0 0
17 24 2 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
19 25 2 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 28 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
26 27 2 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[4-(11-oxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol
4.2 InChl
InChI=1S/C21H25N3O3S/c25-14-16-27-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)28(26)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
4.3 InChlKey
FXJNLPUSSHEDON-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3S(=O)C4=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
