3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
8.4179 -4.0408 0.2119 F 0 0 0 0 0 0 0 0 0 0 0 0
10.5219 -3.5166 0.1672 F 0 0 0 0 0 0 0 0 0 0 0 0
9.3421 -3.4227 -1.6570 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.4003 3.3346 -1.2402 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6604 0.6443 1.2431 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5917 0.1680 -1.6559 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5059 1.9562 1.2021 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0291 2.0328 0.3780 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1815 0.6241 0.8247 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6149 1.7338 0.0574 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8114 -2.9778 -0.7967 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4012 -3.3371 1.1240 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6299 2.5929 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4376 2.5008 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9695 1.8437 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8401 2.6592 1.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3227 1.9592 0.3624 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1765 2.4762 -1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0713 3.2336 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1277 3.3671 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9101 1.4031 1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5740 3.1449 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0921 1.1234 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3310 1.5909 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5495 0.4704 -1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3699 2.3555 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1382 -0.7786 -1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7596 -0.5920 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2490 -1.3271 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8556 -2.6217 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1406 0.6700 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4365 0.1154 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7350 -1.2037 -0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3561 -4.1926 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9891 -4.5409 1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3006 0.9386 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9814 -5.0255 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9522 -1.7231 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5178 0.4190 0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8436 -0.9118 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3014 -3.1459 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3840 3.6340 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1698 0.7845 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1510 1.8840 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6051 3.2872 2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0671 1.6624 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4537 1.3462 -0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9166 3.5024 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3715 1.9544 -2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9275 3.2321 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8818 4.2948 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7455 0.9981 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0993 4.0430 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4554 3.8153 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9837 0.3120 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9652 1.7077 2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6428 2.8303 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1960 4.0312 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0012 4.2086 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4678 0.9018 -2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1645 2.2964 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4126 3.3952 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4949 -1.3039 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8173 -0.9484 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0788 2.0479 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0430 -1.8425 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0991 1.9868 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1282 -4.4878 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6287 -5.1247 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4357 -5.9953 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2156 1.0526 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7972 -1.2976 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
1 41 1 0 0 0 0
2 41 1 0 0 0 0
3 41 1 0 0 0 0
4 14 1 0 0 0 0
4 59 1 0 0 0 0
5 24 2 0 0 0 0
6 31 2 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
7 52 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 24 1 0 0 0 0
9 23 2 0 0 0 0
9 28 1 0 0 0 0
10 26 1 0 0 0 0
10 31 1 0 0 0 0
10 65 1 0 0 0 0
11 30 2 0 0 0 0
11 34 1 0 0 0 0
12 30 1 0 0 0 0
12 35 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 23 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 22 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
27 63 1 0 0 0 0
28 29 2 0 0 0 0
28 64 1 0 0 0 0
29 30 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 36 1 0 0 0 0
33 38 1 0 0 0 0
33 66 1 0 0 0 0
34 37 2 0 0 0 0
34 68 1 0 0 0 0
35 37 1 0 0 0 0
35 69 1 0 0 0 0
36 39 2 0 0 0 0
36 67 1 0 0 0 0
37 70 1 0 0 0 0
38 40 2 0 0 0 0
38 41 1 0 0 0 0
39 40 1 0 0 0 0
39 71 1 0 0 0 0
40 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
4.2 InChl
InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)/t22?,23-,28?/m0/s1
4.3 InChlKey
ZNSVOHSYDRPBGI-CBQRAPNFSA-N
4.4 Canonical SMILES
C1CC(CCC1NC2CCN(C2)C(=O)CNC(=O)C3=CC(=CC=C3)C(F)(F)F)(C4=NC=C(C=C4)C5=NC=CC=N5)O
4.5 lsomeric SMILES
C1CN(C[C@H]1NC2CCC(CC2)(C3=NC=C(C=C3)C4=NC=CC=N4)O)C(=O)CNC(=O)C5=CC(=CC=C5)C(F)(F)F
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
