3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
1.4643 -3.4187 -0.2901 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6642 0.2992 0.1507 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3329 1.2583 -0.0948 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4463 1.1902 0.1082 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4932 -1.0141 -0.5290 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5246 -0.2147 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3620 0.8110 1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5808 0.8273 -1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4217 1.8309 0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3205 0.1456 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1001 -1.2529 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3649 2.2264 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3666 -1.6976 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7479 -2.3837 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8368 1.3118 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7793 0.3363 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1351 -3.6005 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2971 2.6191 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1447 0.7091 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6946 -4.9528 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6455 2.9652 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5753 2.0046 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0330 -1.1292 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9413 -0.4589 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6592 1.2869 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8283 -0.0248 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2629 0.3819 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0952 1.6866 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9297 2.7302 0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9855 2.1296 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0678 1.7849 -1.1789 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.9424 3.1337 -0.9103 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.9519 2.5158 0.4151 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7690 -2.3123 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2990 -1.5557 -0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5799 3.3964 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8964 -0.0337 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6825 -5.5305 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1234 -5.5014 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7334 -4.9014 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9597 3.9810 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6300 2.2546 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 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 12 1 0 0 0 0
4 10 2 0 0 0 0
4 15 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
5 35 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
14 17 2 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 2 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
M ISO 3 31 2 32 2 33 2
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-4-[4-(trideuteriomethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
4.2 InChl
InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3/i2D3
4.3 InChlKey
KVWDHTXUZHCGIO-BMSJAHLVSA-N
4.4 Canonical SMILES
CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])N1CCN(CC1)C2=NC3=CC=CC=C3NC4=C2C=C(S4)C
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
