3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
3.4392 -1.0206 1.8122 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.6641 0.1557 -0.1971 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3021 0.9738 -0.6453 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4626 1.1959 -0.4685 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0585 0.8259 0.1703 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2322 0.5814 0.4025 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9424 1.3057 0.3105 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1662 1.6965 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4363 -0.4900 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8254 1.8818 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1016 -0.3536 1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3508 0.6838 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0810 0.3279 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4253 0.2648 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4281 -1.0872 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4204 -1.7927 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6799 -1.7310 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3268 1.1793 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1417 0.2439 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6461 -3.1416 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7142 -0.2345 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9199 -3.0713 -1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9365 2.1200 -0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8988 -3.7764 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5303 0.2557 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3179 2.1238 -0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0095 -0.3102 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1147 1.1931 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6223 2.6855 -0.7383 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9974 1.2773 -1.6101 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2819 -0.9996 -0.5830 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0778 -1.1352 0.9858 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.1730 2.4804 -0.5433 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9610 2.4416 1.0373 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2781 0.0387 2.1216 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6645 -1.3466 1.2549 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6695 1.6450 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3076 -0.0099 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5163 1.0127 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1944 -0.7042 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0842 -1.1989 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4102 -3.7124 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4890 -1.2117 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8093 0.5113 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3416 -3.5656 -2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3311 2.8678 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0839 -4.8209 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1592 -0.4745 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7648 2.8612 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8369 -0.6213 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9135 -1.0093 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8573 0.4839 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1346 0.8920 -1.1412 H 0 0 0 0 0 0 0 0 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 21 1 0 0 0 0
3 27 1 0 0 0 0
3 53 1 0 0 0 0
4 28 1 0 0 0 0
4 52 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 18 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 17 2 0 0 0 0
16 20 2 0 0 0 0
17 22 1 0 0 0 0
17 41 1 0 0 0 0
18 19 2 0 0 0 0
18 23 1 0 0 0 0
19 25 1 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
21 27 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 26 2 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 28 2 0 0 0 0
25 48 1 0 0 0 0
26 28 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 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
6-[2,2,3,3,5,5,6,6-octadeuterio-4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]benzo[b][1,4]benzothiazepin-2-ol
4.2 InChl
InChI=1S/C21H25N3O3S/c25-12-14-27-13-11-23-7-9-24(10-8-23)21-17-3-1-2-4-19(17)28-20-15-16(26)5-6-18(20)22-21/h1-6,15,25-26H,7-14H2/i7D2,8D2,9D2,10D2
4.3 InChlKey
VEGVCHRFYPFJFO-UFBJYANTSA-N
4.4 Canonical SMILES
C1CN(CCN1CCOCCO)C2=NC3=C(C=C(C=C3)O)SC4=CC=CC=C42
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1CCOCCO)([2H])[2H])([2H])[2H])C2=NC3=C(C=C(C=C3)O)SC4=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
