3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
-0.0449 3.3753 0.0989 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5177 -1.2755 0.1712 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2476 -2.1011 0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7716 -1.2904 0.0741 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8445 1.5742 0.3873 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9411 -2.2683 -0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3443 -1.1897 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4234 -2.0876 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8154 -1.0396 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3382 -0.6213 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4890 0.8282 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5261 1.7493 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7251 1.5188 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1010 -0.8706 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6135 0.4169 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6200 2.8872 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0122 -1.9243 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0185 0.5985 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6694 3.9007 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3908 -1.7252 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8978 -0.4557 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3590 -2.1689 -1.7383 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7548 -3.2736 -0.4172 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2010 -2.1015 1.9666 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0459 -0.3496 2.0113 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7494 -2.8984 -1.7976 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.5809 -1.1480 -1.6812 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.0269 -0.0611 0.5495 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4216 -1.1016 1.8995 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2238 -1.9519 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6520 1.0326 -0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3959 2.4063 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6357 -2.9362 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4401 1.5918 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8212 4.5244 0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4036 4.5511 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6279 3.4275 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0586 -2.5609 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9686 -0.2800 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 30 1 0 0 0 0
4 10 2 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 32 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 16 2 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 33 1 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 21 2 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
M ISO 8 22 2 23 2 24 2 25 2 26 2 27 2 28 2 29 2
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-4-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
4.2 InChl
InChI=1S/C16H18N4S/c1-11-10-12-15(20-8-6-17-7-9-20)18-13-4-2-3-5-14(13)19-16(12)21-11/h2-5,10,17,19H,6-9H2,1H3/i6D2,7D2,8D2,9D2
4.3 InChlKey
FHPIXVHJEIZKJW-COMRDEPKSA-N
4.4 Canonical SMILES
CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCNCC4
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1)([2H])[2H])([2H])[2H])C2=NC3=CC=CC=C3NC4=C2C=C(S4)C)([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
