3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 69 0 0 0 0 0 0 0999 V2000
-3.3327 -4.7604 -0.5676 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1215 1.7788 2.1281 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1046 -4.6445 0.3206 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1038 2.0624 2.1743 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6757 0.3503 -0.7216 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8113 -2.6806 -0.3622 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0022 2.0392 -1.7793 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0068 3.8662 -0.5502 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8468 -2.3259 0.1758 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4360 -0.5727 0.3815 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1965 -2.6494 0.6025 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1978 -2.1302 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7398 -0.8678 -1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9592 -1.7347 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9185 0.0575 -1.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1320 -0.8086 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0408 -3.0721 -0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4477 1.5163 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6785 2.1857 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0277 -3.7956 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6751 -5.0113 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4531 3.3449 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7347 3.1619 -1.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3720 -3.6510 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5753 3.8810 1.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9012 3.1286 2.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1615 -1.8974 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7820 -0.4470 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2338 -1.7568 0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6175 0.6661 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9715 0.4167 0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5973 -1.9889 0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4548 -0.8864 1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8927 1.5372 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6165 2.1009 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4010 1.5369 -1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4698 3.1614 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0773 2.0631 -2.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1461 3.6877 -1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9498 3.1385 -2.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8992 -2.6568 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0061 -0.3216 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2350 -1.1377 -2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3354 -2.6276 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2777 -1.2327 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5807 -0.4045 -2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5235 0.9825 -2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6480 -0.5573 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8686 -1.3583 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2767 -6.0068 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1594 3.5469 -2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1309 4.7758 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8303 3.3090 3.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1707 -1.5812 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7799 0.1830 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2302 1.6734 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9824 -2.9976 1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5113 -1.0612 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7311 0.7010 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6389 3.6054 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9248 1.6359 -3.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8255 4.5252 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4764 3.5483 -3.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
3 24 2 0 0 0 0
4 34 2 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 17 2 0 0 0 0
6 20 1 0 0 0 0
7 18 2 0 0 0 0
7 23 1 0 0 0 0
8 22 1 0 0 0 0
8 23 2 0 0 0 0
9 24 1 0 0 0 0
9 27 1 0 0 0 0
9 54 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 55 1 0 0 0 0
11 27 2 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
18 19 1 0 0 0 0
19 22 2 0 0 0 0
20 21 2 0 0 0 0
20 24 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
23 51 1 0 0 0 0
25 26 2 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 32 1 0 0 0 0
30 31 2 0 0 0 0
30 56 1 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
32 33 2 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 59 1 0 0 0 0
37 39 2 0 0 0 0
37 60 1 0 0 0 0
38 40 2 0 0 0 0
38 61 1 0 0 0 0
39 40 1 0 0 0 0
39 62 1 0 0 0 0
40 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(6-benzoyl-1H-benzimidazol-2-yl)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
4.2 InChl
InChI=1S/C29H23N7O2S2/c37-24(17-4-2-1-3-5-17)19-6-7-20-22(14-19)34-29(33-20)35-27(38)23-15-40-28(32-23)18-8-11-36(12-9-18)26-25-21(10-13-39-25)30-16-31-26/h1-7,10,13-16,18H,8-9,11-12H2,(H2,33,34,35,38)
4.3 InChlKey
QNZVBFMXWNWVKG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1C2=NC(=CS2)C(=O)NC3=NC4=C(N3)C=C(C=C4)C(=O)C5=CC=CC=C5)C6=NC=NC7=C6SC=C7
4.5 lsomeric SMILES
-
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
