3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 0 0 0 0 0 0999 V2000
-1.1984 1.1573 -0.1332 S 0 0 0 0 0 0 0 0 0 0 0 0
11.5252 -3.2432 -0.2215 F 0 0 0 0 0 0 0 0 0 0 0 0
9.5528 -3.9641 0.3207 F 0 0 0 0 0 0 0 0 0 0 0 0
9.9267 -3.2414 -1.6959 F 0 0 0 0 0 0 0 0 0 0 0 0
-14.6216 1.0967 -0.3685 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3745 -0.3437 0.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8159 -0.3316 0.2671 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0759 0.3130 0.2633 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3656 -0.5670 0.0645 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9106 -2.4328 0.0898 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5273 -2.0868 0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6546 0.1257 -0.1050 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8105 -1.3370 0.1604 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6526 1.8698 -0.1003 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4923 1.9049 0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6352 -0.4781 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9797 1.1717 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4449 -1.3679 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7665 0.3373 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2469 1.1179 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0693 -1.0937 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5099 0.2725 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0207 -0.1994 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7592 -0.7584 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6319 -2.8546 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4161 -4.3293 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3185 -0.1374 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0826 0.0347 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8698 2.5918 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8718 3.9762 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4338 -1.2365 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2851 2.5951 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0764 1.9013 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4349 0.4814 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0804 4.6700 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2871 3.9793 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5946 4.7416 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1027 0.0936 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6858 0.5282 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4703 -1.1971 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8001 -1.6038 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0648 0.9774 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7622 -0.7199 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3946 0.5708 0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1937 -2.9841 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4356 -1.1334 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3544 0.1788 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6856 1.8824 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3017 1.7582 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7573 -2.1457 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0973 -1.8674 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9583 1.0239 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0057 -0.2545 2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1387 1.6189 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3848 1.9281 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4841 -0.5457 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6713 -0.1467 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1721 0.8728 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4148 0.5358 -0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9231 1.0949 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9633 -4.7632 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3556 -4.5721 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7737 -4.7878 -0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1505 -2.1364 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0789 0.8416 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8108 2.4323 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1005 5.7484 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2214 4.5331 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3137 2.4955 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7753 5.8147 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9851 4.6231 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0266 4.4044 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7290 -1.8924 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8191 1.9779 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8026 -1.0188 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1426 1.2558 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 28 1 0 0 0 0
2 45 1 0 0 0 0
3 45 1 0 0 0 0
4 45 1 0 0 0 0
5 22 1 0 0 0 0
5 59 1 0 0 0 0
6 34 2 0 0 0 0
7 39 2 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 21 1 0 0 0 0
10 21 2 0 0 0 0
10 25 1 0 0 0 0
11 24 1 0 0 0 0
11 25 2 0 0 0 0
12 24 1 0 0 0 0
12 27 1 0 0 0 0
12 60 1 0 0 0 0
13 27 2 0 0 0 0
13 31 1 0 0 0 0
14 29 1 0 0 0 0
14 34 1 0 0 0 0
14 66 1 0 0 0 0
15 32 1 0 0 0 0
15 39 1 0 0 0 0
15 69 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 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 24 2 0 0 0 0
23 58 1 0 0 0 0
25 26 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
28 31 2 0 0 0 0
28 34 1 0 0 0 0
29 30 2 0 0 0 0
29 33 1 0 0 0 0
30 35 1 0 0 0 0
30 37 1 0 0 0 0
31 64 1 0 0 0 0
32 33 2 0 0 0 0
32 36 1 0 0 0 0
33 65 1 0 0 0 0
35 36 2 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
38 42 1 0 0 0 0
40 41 1 0 0 0 0
40 73 1 0 0 0 0
41 43 2 0 0 0 0
41 45 1 0 0 0 0
42 44 2 0 0 0 0
42 74 1 0 0 0 0
43 44 1 0 0 0 0
43 75 1 0 0 0 0
44 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide
4.2 InChl
InChI=1S/C30H31F3N8O3S/c1-18-6-7-22(37-27(43)20-4-3-5-21(14-20)30(31,32)33)15-23(18)38-28(44)24-17-34-29(45-24)39-25-16-26(36-19(2)35-25)41-10-8-40(9-11-41)12-13-42/h3-7,14-17,42H,8-13H2,1-2H3,(H,37,43)(H,38,44)(H,34,35,36,39)
4.3 InChlKey
ANEBQUSWQAQFQB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)NC(=O)C3=CN=C(S3)NC4=CC(=NC(=N4)C)N5CCN(CC5)CCO
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
