3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-1.4684 -1.7230 1.3841 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5633 -2.2543 -0.5849 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5817 -1.3842 2.2477 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2737 -2.3412 1.9234 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0241 -0.3456 0.4678 N 0 0 1 0 0 0 0 0 0 0 0 0
1.5050 1.2787 1.1275 N 0 0 2 0 0 0 0 0 0 0 0 0
2.1787 3.2570 -1.0616 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3013 3.5279 -1.6561 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4240 -4.5576 -0.8571 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9778 0.9629 1.1892 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3201 1.1350 1.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0024 -0.5536 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2804 2.1279 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3933 -0.8430 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1081 0.0960 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3149 2.4770 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7465 2.2114 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0094 -2.0439 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4453 -0.2086 1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0846 -2.7685 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9334 2.9276 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3255 -2.3243 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0457 -1.4035 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2427 1.5248 -1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5846 2.9735 0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6154 -3.9253 -0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2272 3.0930 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6021 1.6019 -1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9440 3.0505 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4856 -4.4036 -1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4527 2.3646 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5840 -3.5893 -1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0507 3.6160 -2.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9316 -3.5560 -0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7782 0.9485 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2105 2.0222 2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4622 0.3005 2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0532 0.3124 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3410 -1.3514 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7024 2.1060 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9897 3.0710 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0723 2.3456 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6824 3.3062 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4522 -2.7585 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0443 0.4643 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0752 -1.6010 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5893 0.9320 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1999 3.5095 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6943 -4.4107 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1698 3.2514 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1190 2.9279 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9979 1.0684 -2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6066 3.6437 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3144 -5.2991 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5112 2.4244 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3976 -3.7142 -2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7123 3.9303 -3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 5 1 0 0 0 0
1 20 1 0 0 0 0
2 20 1 0 0 0 0
2 32 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 21 1 0 0 0 0
7 33 1 0 0 0 0
7 50 1 0 0 0 0
8 27 1 0 0 0 0
8 33 2 0 0 0 0
9 34 3 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 24 2 0 0 0 0
17 25 1 0 0 0 0
18 22 2 0 0 0 0
18 44 1 0 0 0 0
19 23 2 0 0 0 0
19 45 1 0 0 0 0
20 26 2 0 0 0 0
21 27 2 0 0 0 0
22 23 1 0 0 0 0
22 34 1 0 0 0 0
23 46 1 0 0 0 0
24 28 1 0 0 0 0
24 47 1 0 0 0 0
25 29 2 0 0 0 0
25 48 1 0 0 0 0
26 30 1 0 0 0 0
26 49 1 0 0 0 0
27 51 1 0 0 0 0
28 31 2 0 0 0 0
28 52 1 0 0 0 0
29 31 1 0 0 0 0
29 53 1 0 0 0 0
30 32 2 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
4.2 InChl
InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1
4.3 InChlKey
OLCWFLWEHWLBTO-HSZRJFAPSA-N
4.4 Canonical SMILES
C1C(N(CC2=C(N1CC3=CN=CN3)C=CC(=C2)C#N)S(=O)(=O)C4=CC=CS4)CC5=CC=CC=C5
4.5 lsomeric SMILES
C1[C@H](N(CC2=C(N1CC3=CN=CN3)C=CC(=C2)C#N)S(=O)(=O)C4=CC=CS4)CC5=CC=CC=C5
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
