3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 72 0 0 0 0 0 0 0999 V2000
7.7351 -0.4992 -1.2830 S 0 0 0 0 0 0 0 0 0 0 0 0
5.6534 -3.3030 1.3647 F 0 0 0 0 0 0 0 0 0 0 0 0
7.5427 -4.3749 1.5338 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7951 -3.7742 -0.4304 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0832 1.4821 1.2239 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6181 1.8190 0.3352 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7981 0.2018 -0.6698 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5593 2.5054 -1.7139 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5548 1.4749 -2.6279 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0679 -4.1411 -0.7760 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8682 -3.5723 0.1417 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8741 1.9711 -0.5075 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5388 2.7853 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4449 2.2863 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9619 3.0342 1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6438 1.1241 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1434 1.8452 2.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7237 0.3829 1.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0676 0.2988 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0869 1.2010 1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3329 1.0940 0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5942 1.6939 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2738 -0.6961 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5110 0.0872 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5013 -0.8215 -0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6081 0.7394 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8325 2.2573 2.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5568 1.8157 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4379 1.2437 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3860 -0.6591 -1.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5418 0.6919 -1.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9033 -0.2373 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0285 -0.9752 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8133 -2.0022 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5312 2.3476 -2.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7794 1.6443 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6467 -2.0668 0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4133 -3.2442 -1.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7085 -2.2657 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9051 -3.3941 0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9317 3.7416 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8603 1.9791 -1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7560 3.1159 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7653 3.2572 2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3143 3.9204 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1537 0.8922 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2818 0.2335 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7989 0.9887 2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6965 2.1395 3.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8914 0.4976 2.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1884 -0.5739 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6420 1.1764 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4784 -1.3947 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6490 -1.5982 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7720 2.6631 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7146 2.8838 2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5851 1.8100 3.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0289 2.9299 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6467 -0.7808 -2.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2471 -0.1551 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3192 -0.3935 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4808 3.0109 -3.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6747 -1.7799 2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6917 -2.2224 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7365 -3.5650 -2.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2538 -1.5636 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0150 -5.1516 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
1 33 1 0 0 0 0
2 40 1 0 0 0 0
3 40 1 0 0 0 0
4 40 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 13 1 0 0 0 0
6 22 1 0 0 0 0
6 52 1 0 0 0 0
7 24 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 22 1 0 0 0 0
8 35 2 0 0 0 0
9 31 2 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 38 1 0 0 0 0
10 67 1 0 0 0 0
11 39 2 0 0 0 0
12 36 3 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 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 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 20 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 27 1 0 0 0 0
21 24 2 0 0 0 0
21 28 1 0 0 0 0
22 26 2 0 0 0 0
23 25 2 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
25 54 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 29 2 0 0 0 0
28 55 1 0 0 0 0
29 36 1 0 0 0 0
30 34 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
32 33 2 0 0 0 0
32 61 1 0 0 0 0
33 37 1 0 0 0 0
34 38 2 0 0 0 0
34 39 1 0 0 0 0
35 62 1 0 0 0 0
37 40 1 0 0 0 0
37 63 1 0 0 0 0
37 64 1 0 0 0 0
38 65 1 0 0 0 0
39 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
4.2 InChl
InChI=1S/C28H27F3N8S/c1-17-19(2-3-25-23(17)8-21(11-32)39(25)14-18-12-35-36-13-18)15-38-6-4-20(5-7-38)37-26-24-9-22(10-28(29,30)31)40-27(24)34-16-33-26/h2-3,8-9,12-13,16,20H,4-7,10,14-15H2,1H3,(H,35,36)(H,33,34,37)
4.3 InChlKey
DETOMBLLEOZTMZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1C=C(N2CC3=CNN=C3)C#N)CN4CCC(CC4)NC5=C6C=C(SC6=NC=N5)CC(F)(F)F
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
