3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 70 0 0 0 0 0 0 0999 V2000
7.4872 0.2193 -1.6219 S 0 0 0 0 0 0 0 0 0 0 0 0
6.0642 -3.0689 0.9015 F 0 0 0 0 0 0 0 0 0 0 0 0
8.0839 -3.8792 0.7944 F 0 0 0 0 0 0 0 0 0 0 0 0
7.0705 -3.2168 -1.0255 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9485 1.0607 3.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0650 0.8908 1.7362 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2887 1.7920 0.5786 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7107 -1.3444 -0.0564 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9214 2.7806 -1.4655 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9313 2.1216 -2.6511 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7045 2.6600 -0.7438 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3945 2.2159 -1.9737 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0854 -3.4137 -2.5953 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0916 2.6016 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6309 2.6439 2.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9818 2.0413 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0295 1.3122 2.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4024 0.7312 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 -0.3520 2.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0476 -0.5619 1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1698 1.8897 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2232 -1.4909 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1296 0.1570 2.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5130 -1.6943 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5787 -0.9602 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4182 -0.0286 1.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3069 1.0772 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0451 -2.5305 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3983 -2.2931 -0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0389 -0.8176 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1305 1.2507 -1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8259 0.0662 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0015 -0.4793 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2605 0.5458 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8078 2.8411 -2.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8318 -1.5395 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3272 -2.9101 -1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6394 1.6990 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1243 0.9238 -1.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2599 -2.9407 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3181 3.6319 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8739 3.4314 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4665 2.9122 2.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3341 1.8813 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1737 2.7826 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8076 0.5404 2.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6474 1.4558 3.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4262 0.4547 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1544 -0.0655 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7611 -0.3340 3.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0209 -1.2178 2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4745 1.0923 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3809 -2.0524 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2613 0.5290 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4900 -3.2295 -1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1880 -0.7867 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7845 -1.5175 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3606 -0.2483 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8045 1.4654 3.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5858 3.5640 -3.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9289 -1.3461 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8530 -1.5220 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8628 1.9193 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8402 0.3150 -2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9521 3.6355 -0.6341 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 23 1 0 0 0 0
5 59 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
7 52 1 0 0 0 0
8 25 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 21 1 0 0 0 0
9 35 2 0 0 0 0
10 31 2 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 65 1 0 0 0 0
12 39 2 0 0 0 0
13 37 3 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 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 20 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 23 2 0 0 0 0
21 27 2 0 0 0 0
22 24 2 0 0 0 0
22 53 1 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
25 26 2 0 0 0 0
26 54 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
28 29 2 0 0 0 0
28 55 1 0 0 0 0
29 37 1 0 0 0 0
30 34 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
32 33 2 0 0 0 0
32 58 1 0 0 0 0
33 36 1 0 0 0 0
34 38 2 0 0 0 0
34 39 1 0 0 0 0
35 60 1 0 0 0 0
36 40 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
38 63 1 0 0 0 0
39 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-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/C27H25F3N8OS/c28-27(29,30)9-21-7-22-25(32-15-33-26(22)40-21)36-19-1-3-37(4-2-19)14-18-5-17-6-20(10-31)38(23(17)8-24(18)39)13-16-11-34-35-12-16/h5-8,11-12,15,19,39H,1-4,9,13-14H2,(H,34,35)(H,32,33,36)
4.3 InChlKey
QXLJOBRSTCFLMC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1NC2=C3C=C(SC3=NC=N2)CC(F)(F)F)CC4=C(C=C5C(=C4)C=C(N5CC6=CNN=C6)C#N)O
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
