3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 91 0 0 0 0 0 0 0999 V2000
5.7671 1.0571 2.0445 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1217 -3.0145 -1.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3374 -0.6199 -0.3884 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6918 -2.6034 -0.9837 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8219 -0.8164 -0.3738 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1119 1.0625 -0.6326 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7376 -2.9863 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2477 -1.7212 -2.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3462 -1.7512 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8454 -0.4578 -1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0897 -3.7907 -1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0165 -0.1904 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2796 -3.4648 -2.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1399 -1.0148 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1141 0.4312 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4221 -2.6922 -1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9382 -0.5739 1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1112 -1.7997 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0092 -0.2482 1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9090 1.0842 -0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0850 1.3919 0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3391 -2.2918 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2980 1.8166 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0973 1.9757 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9256 -1.4249 1.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5124 -0.4941 2.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8292 2.0963 -0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5207 2.4774 1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3151 -0.6162 0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7062 0.6612 -2.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7199 1.1735 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3304 -3.1256 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1198 -2.6944 1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6353 2.5354 -1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2095 2.8292 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3213 -1.1081 3.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5469 2.6855 -1.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5913 3.3448 2.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1241 -1.2301 1.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4237 1.2504 -3.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7905 2.0407 1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7469 3.3781 -1.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6272 -1.4762 3.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3441 2.2625 -3.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2263 3.1263 1.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5325 3.5264 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3081 -3.6169 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5213 -3.5722 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4740 -1.4025 -2.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0227 -2.2438 -2.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5793 -1.2444 1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1157 -2.0659 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3055 0.1334 -2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0584 0.1596 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0636 -4.5538 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7376 -4.2354 -2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7109 -4.3752 -2.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2207 -2.7119 -2.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3483 -2.1759 -2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9883 -3.6189 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1526 -2.3702 0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1078 -1.6318 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7395 -2.6470 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5606 -1.1088 2.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4930 -0.2493 2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0440 2.4272 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5701 2.6578 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7541 -0.4537 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9644 -0.0744 -2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3290 0.3480 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4851 -4.1125 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8905 -3.3453 1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0212 2.4466 -2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8408 2.9534 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9326 -1.3060 4.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2696 3.4678 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9299 4.1847 2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1406 -1.5182 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2567 0.9310 -4.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2728 1.8712 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2566 -1.9560 3.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9020 2.7220 -3.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5024 3.8002 2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9931 3.9237 -2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3968 4.1837 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 24 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 12 2 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 47 1 0 0 0 0
7 48 1 0 0 0 0
8 10 1 0 0 0 0
8 49 1 0 0 0 0
8 50 1 0 0 0 0
9 51 1 0 0 0 0
9 52 1 0 0 0 0
10 53 1 0 0 0 0
10 54 1 0 0 0 0
11 13 1 0 0 0 0
11 55 1 0 0 0 0
11 56 1 0 0 0 0
12 14 1 0 0 0 0
13 57 1 0 0 0 0
13 58 1 0 0 0 0
14 17 1 0 0 0 0
14 22 2 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 59 1 0 0 0 0
16 60 1 0 0 0 0
17 25 2 0 0 0 0
18 61 1 0 0 0 0
18 62 1 0 0 0 0
19 26 2 0 0 0 0
19 29 1 0 0 0 0
20 27 2 0 0 0 0
20 30 1 0 0 0 0
21 28 2 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
22 63 1 0 0 0 0
23 24 1 0 0 0 0
23 34 2 0 0 0 0
24 35 2 0 0 0 0
25 33 1 0 0 0 0
25 64 1 0 0 0 0
26 36 1 0 0 0 0
26 65 1 0 0 0 0
27 37 1 0 0 0 0
27 66 1 0 0 0 0
28 38 1 0 0 0 0
28 67 1 0 0 0 0
29 39 2 0 0 0 0
29 68 1 0 0 0 0
30 40 2 0 0 0 0
30 69 1 0 0 0 0
31 41 2 0 0 0 0
31 70 1 0 0 0 0
32 33 2 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
34 42 1 0 0 0 0
34 73 1 0 0 0 0
35 46 1 0 0 0 0
35 74 1 0 0 0 0
36 43 2 0 0 0 0
36 75 1 0 0 0 0
37 44 2 0 0 0 0
37 76 1 0 0 0 0
38 45 2 0 0 0 0
38 77 1 0 0 0 0
39 43 1 0 0 0 0
39 78 1 0 0 0 0
40 44 1 0 0 0 0
40 79 1 0 0 0 0
41 45 1 0 0 0 0
41 80 1 0 0 0 0
42 46 2 0 0 0 0
42 84 1 0 0 0 0
43 81 1 0 0 0 0
44 82 1 0 0 0 0
45 83 1 0 0 0 0
46 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[4-[2-(2-trityloxyethoxy)ethyl]piperazin-1-yl]benzo[b][1,4]benzothiazepine
4.2 InChl
InChI=1S/C40H39N3O2S/c1-4-14-32(15-5-1)40(33-16-6-2-7-17-33,34-18-8-3-9-19-34)45-31-30-44-29-28-42-24-26-43(27-25-42)39-35-20-10-12-22-37(35)46-38-23-13-11-21-36(38)41-39/h1-23H,24-31H2
4.3 InChlKey
WQIGEAROXHRMLY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CCOCCOC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=NC6=CC=CC=C6SC7=CC=CC=C75
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
