3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 67 0 0 0 0 0 0 0999 V2000
1.8622 3.2549 -0.4383 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.1711 -1.1874 -0.4609 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1990 -1.1700 0.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7193 -0.6586 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4999 0.8644 0.4624 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3923 1.1312 -0.1481 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0841 0.6437 0.0984 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6207 -0.7026 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1364 -0.5645 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0460 -2.0759 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2347 -0.6104 1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3741 0.3770 -0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3309 -0.1254 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3702 -1.4756 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5141 0.4742 -0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9106 -0.6551 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3753 -1.1712 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8401 0.3561 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9817 -1.3476 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1256 0.6021 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3594 -0.3087 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4151 -0.1063 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6759 -1.7595 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1253 0.2462 -1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8813 -0.1727 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0887 0.8088 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3071 0.6993 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3176 1.8804 0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4689 -0.3175 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9268 1.8257 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0781 -0.3724 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0692 1.6173 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6815 -2.9180 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6468 -2.1938 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1370 -2.1668 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3281 -0.6828 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9732 0.3426 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8755 -1.4141 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4580 0.2101 -0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0674 0.3490 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1978 1.3869 -0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4522 0.7915 -0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4537 0.1482 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8288 -2.2932 1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0608 1.2036 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7832 -0.9142 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7667 -1.5826 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1955 -2.0543 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2412 -1.4965 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9987 1.2971 -0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9270 0.5694 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4028 -2.0647 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6841 1.4017 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6816 -1.3747 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7180 -2.3751 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4137 -2.4049 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1373 0.6251 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1236 -0.2464 -2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4813 1.1289 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8712 1.7188 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0720 1.8740 -0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7879 2.7578 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9967 -1.1860 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3684 2.6533 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6071 -1.2557 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 -0.3059 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 2 0 0 0 0
2 22 2 0 0 0 0
3 25 2 0 0 0 0
4 17 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
5 60 1 0 0 0 0
6 25 1 0 0 0 0
6 32 1 0 0 0 0
6 61 1 0 0 0 0
7 27 1 0 0 0 0
7 32 1 0 0 0 0
7 66 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 33 1 0 0 0 0
10 34 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
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 19 1 0 0 0 0
14 44 1 0 0 0 0
15 20 2 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 22 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 2 0 0 0 0
19 52 1 0 0 0 0
20 21 1 0 0 0 0
20 53 1 0 0 0 0
21 25 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 30 1 0 0 0 0
28 62 1 0 0 0 0
29 31 2 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-tert-butyl-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide
4.2 InChl
InChI=1S/C25H34N4O2S/c1-25(2,3)19-11-9-18(10-12-19)23(31)28-24(32)27-21-15-13-20(14-16-21)26-22(30)8-6-7-17-29(4)5/h9-16H,6-8,17H2,1-5H3,(H,26,30)(H2,27,28,31,32)
4.3 InChlKey
BVJSXSQRIUSRCO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)NC(=O)CCCCN(C)C
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
