3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 0 0 0 0 0 0999 V2000
-3.6461 -4.1241 1.3713 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5336 -0.8233 -2.2362 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2838 0.9507 -0.7445 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4236 0.8900 1.3328 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2550 -3.7965 -0.9854 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3630 -2.0017 1.8533 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7833 0.1644 2.1685 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4134 -1.8200 2.7819 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0390 -0.5520 3.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6391 1.4794 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0770 2.8266 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3788 1.6961 -1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0033 3.9392 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6754 -0.9712 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7818 -0.2857 -1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9363 -0.3376 0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0595 1.3469 -1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5192 5.3269 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2307 -2.2976 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4379 0.0120 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0173 2.3570 -1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8011 -0.9360 2.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7318 0.6971 -0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5081 6.4092 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3105 -3.4298 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7740 -0.3129 -0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3534 2.0320 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1172 0.3601 -0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5128 -0.3244 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0673 0.7369 -1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9915 -4.3501 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3185 -3.6739 -2.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8586 -0.6319 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4132 0.4294 -1.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5627 -0.7302 1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8088 -0.2550 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0157 2.8521 1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0568 2.9845 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6016 1.4292 -2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5462 2.7724 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1343 3.9192 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0034 3.7673 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3825 5.3549 1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 5.5352 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2399 -2.4507 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3999 -2.3005 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2623 -0.8096 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7371 3.4012 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4295 -0.1524 2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4959 -1.7012 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1795 -1.3435 2.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4835 6.2453 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6471 6.4271 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1421 7.3924 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0461 -1.3625 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0823 2.8357 -0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7831 1.2649 -2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9482 -5.4104 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8917 -4.2412 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1618 -3.8178 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5649 -2.9584 -2.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0704 -4.6519 -2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3047 -3.4082 -2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1891 -1.1619 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1529 0.7215 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8567 -0.4939 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0012 -2.5968 3.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 15 2 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 10 2 0 0 0 0
4 16 1 0 0 0 0
5 25 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 8 1 0 0 0 0
6 35 2 0 0 0 0
7 9 2 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 67 1 0 0 0 0
10 11 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 18 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
16 22 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 24 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 25 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 26 1 0 0 0 0
20 47 1 0 0 0 0
21 27 2 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 33 2 0 0 0 0
29 35 1 0 0 0 0
30 34 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 36 1 0 0 0 0
33 64 1 0 0 0 0
34 36 2 0 0 0 0
34 65 1 0 0 0 0
36 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N,N-dimethylethanethioamide
4.2 InChl
InChI=1S/C27H31N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,29,30,31,32)
4.3 InChlKey
AMEROGPZOLAFBN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=NC(=C(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CC(=S)N(C)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
