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
3.7165 0.5818 1.6455 S 0 0 1 0 0 0 0 0 0 0 0 0
-6.6339 -0.2300 -0.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9805 1.3381 1.9266 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2653 0.6938 -0.0195 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0259 -0.0113 0.4726 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1963 -0.3193 0.4916 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7943 -1.4577 0.2950 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1463 1.1645 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3851 -1.0832 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8079 0.8070 1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0520 -1.4908 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3164 0.3467 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1202 -0.3424 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3972 -0.6251 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7101 0.9517 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8661 1.4813 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1564 -1.5719 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0541 1.6552 -1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1645 -0.7630 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3461 2.7242 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5491 2.8861 -1.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6911 3.4203 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5252 -2.6036 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6897 -1.1022 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5081 -0.9936 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8628 -2.8217 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8533 -2.0180 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9824 -0.6167 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6170 1.9476 1.1496 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9791 1.5816 -0.4587 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2133 -0.7601 -1.3393 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0206 -1.9743 -0.3411 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.1766 1.7003 1.2300 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9727 0.5155 2.2371 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.5813 -2.2408 -0.3207 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2167 -1.9607 1.3036 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6299 1.3441 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2748 0.4152 -1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4868 -0.6147 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1698 -1.6468 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1656 1.2519 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2330 3.1699 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0431 3.4297 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0735 4.3817 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7640 -3.2509 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4718 -2.1212 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7833 -1.0935 1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3026 -0.3820 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1306 -3.6231 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8960 -2.1892 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8141 -1.2763 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8874 -0.5647 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0963 0.9754 -0.4386 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 24 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 23 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 26 1 0 0 0 0
23 45 1 0 0 0 0
24 28 1 0 0 0 0
24 46 1 0 0 0 0
24 47 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
M ISO 8 29 2 30 2 31 2 32 2 33 2 34 2 35 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[2,2,3,3,5,5,6,6-octadeuterio-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/i9D2,10D2,11D2,12D2
4.3 InChlKey
FXJNLPUSSHEDON-PMCMNDOISA-N
4.4 Canonical SMILES
C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3S(=O)C4=CC=CC=C42
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1CCOCCO)([2H])[2H])([2H])[2H])C2=NC3=CC=CC=C3S(=O)C4=CC=CC=C42)([2H])[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
