3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-1.8401 4.3823 0.2066 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0925 2.8387 1.7259 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8405 2.4585 -0.0251 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0602 0.4857 -1.9782 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6335 -1.4969 0.7303 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3488 1.1106 -0.1653 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4003 -0.9497 0.2491 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7632 0.1939 -2.1278 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2393 -1.0138 2.0142 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0629 0.5007 -1.4794 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0653 -1.2801 -0.6428 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3355 -2.2792 -1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5795 -1.5280 -0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7625 0.1823 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6030 -3.7461 -1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3300 -1.3314 1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1798 2.5326 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8596 -0.4076 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0556 -1.5701 2.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8452 -0.8121 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2465 -0.1821 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7805 0.1914 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5912 -0.1682 -1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9772 3.0515 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2593 -1.3937 2.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1261 -0.2494 1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4663 0.0611 0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8643 0.4190 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2541 -2.1214 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6655 -2.1042 -2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9602 -1.4269 -1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1367 -0.8160 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8531 -2.5216 -0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2229 -2.0824 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6480 -4.0194 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3363 -3.9933 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9981 -4.3815 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8731 0.7937 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0837 2.7530 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0896 3.0176 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8101 -1.8754 3.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6808 -0.2209 -2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5709 -1.5575 3.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8627 0.4270 -3.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7975 -0.5311 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1841 0.0234 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9056 0.6642 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 14 2 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
5 34 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
6 38 1 0 0 0 0
7 16 2 0 0 0 0
7 20 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 44 1 0 0 0 0
9 20 2 0 0 0 0
9 25 1 0 0 0 0
10 22 1 0 0 0 0
10 28 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
17 24 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 23 2 0 0 0 0
19 25 2 0 0 0 0
19 41 1 0 0 0 0
21 22 2 0 0 0 0
21 26 1 0 0 0 0
23 42 1 0 0 0 0
25 43 1 0 0 0 0
26 27 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide
4.2 InChl
InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1
4.3 InChlKey
ASUGUQWIHMTFJL-QGZVFWFLSA-N
4.4 Canonical SMILES
CCC(C)(C(=O)NCC(F)(F)F)NC1=NC(=NC=C1)C2=CNC3=C2C=CC=N3
4.5 lsomeric SMILES
CC[C@](C)(C(=O)NCC(F)(F)F)NC1=NC(=NC=C1)C2=CNC3=C2C=CC=N3
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
