3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-1.0660 2.9215 0.2880 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5180 -0.5232 2.4004 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7046 -2.7190 -0.2556 F 0 0 0 0 0 0 0 0 0 0 0 0
7.5012 -1.0093 -1.3372 F 0 0 0 0 0 0 0 0 0 0 0 0
7.6081 -1.0647 0.8282 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.8651 -1.3027 -1.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9967 -0.1586 -0.2362 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.7287 0.3326 0.2545 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2926 -0.9373 0.1978 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7005 1.0266 0.0941 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0667 1.2633 -0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0581 -0.9253 -0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4243 1.4928 -0.1328 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4522 0.0596 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2231 0.5848 0.3409 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4671 -0.2851 1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3695 0.9640 -0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9574 -0.5228 1.1098 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8547 0.7672 -1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1331 -1.2453 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0624 -0.2191 -1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7290 1.2603 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4424 0.5475 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0344 -0.7997 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0169 0.4202 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2743 0.6663 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4520 -0.7014 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2966 -1.4551 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7845 -1.3551 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3511 2.9171 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8079 0.9624 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3139 1.5098 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9244 -1.1248 1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6888 0.6095 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5819 1.9154 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7615 1.0497 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7491 -1.5143 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6373 -0.1081 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4072 1.6301 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5197 -2.1448 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8131 -1.1576 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4088 -0.5894 -2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6929 0.5841 -1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6275 -1.7004 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8213 2.0389 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3176 -2.5397 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2850 1.0755 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7956 3.3112 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3587 3.3433 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8737 3.2635 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 18 1 0 0 0 0
3 29 1 0 0 0 0
4 29 1 0 0 0 0
5 29 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
9 24 2 0 0 0 0
10 23 1 0 0 0 0
10 25 1 0 0 0 0
10 45 1 0 0 0 0
11 25 1 0 0 0 0
11 26 2 0 0 0 0
12 25 2 0 0 0 0
12 28 1 0 0 0 0
13 26 1 0 0 0 0
13 30 1 0 0 0 0
13 47 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 44 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 46 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-N-[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C17H20ClF4N7O/c1-23-15-10(17(20,21)22)4-24-16(27-15)26-12-5-25-29(14(12)18)13-2-3-28(6-11(13)19)9-7-30-8-9/h4-5,9,11,13H,2-3,6-8H2,1H3,(H2,23,24,26,27)/t11-,13-/m0/s1
4.3 InChlKey
PUXPEQJKNAWNQA-AAEUAGOBSA-N
4.4 Canonical SMILES
CNC1=NC(=NC=C1C(F)(F)F)NC2=C(N(N=C2)C3CCN(CC3F)C4COC4)Cl
4.5 lsomeric SMILES
CNC1=NC(=NC=C1C(F)(F)F)NC2=C(N(N=C2)[C@H]3CCN(C[C@@H]3F)C4COC4)Cl
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
