3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 0 0 0 0 0 0999 V2000
-1.0814 1.1962 2.0913 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5488 -0.0768 0.2906 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1619 -1.0148 0.1800 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8442 -1.8093 -0.3839 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8917 -1.2970 0.3498 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4408 -2.3904 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2756 -0.3062 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7135 -2.4400 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5247 -0.4146 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9108 -0.5010 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8150 0.9697 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0756 1.8182 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5454 -0.8932 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5505 1.5055 -1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0194 0.1484 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0883 3.1990 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3373 -1.6535 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5484 2.8804 -1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3566 0.4177 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8217 3.7261 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2144 -0.3436 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7049 -1.3778 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3686 -0.8972 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7996 -0.4709 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3260 0.5104 -1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6032 -1.0555 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6561 0.9071 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9334 -0.6590 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4598 0.3223 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6180 -2.8062 -0.8208 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5487 -3.0170 0.6667 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4704 -0.7692 1.7836 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0721 0.7484 1.0166 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.9646 -3.4846 -1.2845 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.5454 -1.9456 -2.0363 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.3957 0.1564 -0.9933 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.3736 0.0283 0.4662 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.6645 -1.8377 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1215 0.8642 -1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5226 3.8801 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0421 -2.4780 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1161 3.2918 -2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7685 1.2279 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8222 4.7973 -0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3081 -2.0139 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2926 -1.9526 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0800 -0.7943 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7095 0.9754 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2045 -1.8193 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0659 1.6715 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5591 -1.1138 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4954 0.6313 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 38 1 0 0 0 0
5 10 2 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 16 2 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
17 22 2 0 0 0 0
17 41 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
26 28 2 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 29 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
M ISO 8 30 2 31 2 32 2 33 2 34 2 35 2 36 2 37 2
4. 国际命名与标识
4.1 IUPAC Name
6-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-2-phenylmethoxybenzo[b][1,4]benzothiazepine
4.2 InChl
InChI=1S/C24H23N3OS/c1-2-6-18(7-3-1)17-28-19-10-11-21-23(16-19)29-22-9-5-4-8-20(22)24(26-21)27-14-12-25-13-15-27/h1-11,16,25H,12-15,17H2/i12D2,13D2,14D2,15D2
4.3 InChlKey
XFJQVRTWUFPAFS-DHNBGMNGSA-N
4.4 Canonical SMILES
C1CN(CCN1)C2=NC3=C(C=C(C=C3)OCC4=CC=CC=C4)SC5=CC=CC=C52
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1)([2H])[2H])([2H])[2H])C2=NC3=C(C=C(C=C3)OCC4=CC=CC=C4)SC5=CC=CC=C52)([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
