3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-5.1727 4.4132 -0.3294 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.1732 3.2667 1.2248 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0295 1.1830 1.4816 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5163 -0.3635 2.2360 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8061 0.3153 -0.1148 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4020 0.5353 0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2796 -2.9392 0.3755 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8352 -1.2255 0.2535 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3697 -1.7210 -1.5943 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1321 0.8456 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1894 1.0946 0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0406 2.3054 -0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0313 2.5626 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3604 3.1578 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0740 1.6230 -0.5950 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2865 2.9281 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9029 -1.0951 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3707 1.6889 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5740 -1.7953 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8289 3.9594 -1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3316 3.4728 0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9289 0.3656 1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3736 -0.2347 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0719 -2.1576 -1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8445 -2.0808 1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2068 -3.7814 -0.1363 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1111 -3.0914 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8405 -2.8057 -1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6130 -2.7290 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9691 0.0691 -1.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8525 -1.9184 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2560 -5.1326 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9532 -0.7152 -2.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8225 0.7606 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5599 0.2663 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1879 0.7174 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7858 1.0269 1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4880 2.3769 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0478 2.6920 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6301 3.1302 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3044 2.6563 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3042 1.3733 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2351 2.7529 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5869 -1.6250 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3381 -1.2205 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1184 1.0065 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8391 2.6739 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7692 3.5840 -2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2437 4.8841 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8730 4.2151 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 2.7768 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7019 4.3703 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3239 3.7933 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6307 -1.9401 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2233 -1.8029 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4148 -4.0235 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4638 -3.0808 -2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0578 -2.9379 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3763 0.8585 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 -3.0674 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1291 -5.0209 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5326 -5.8008 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2215 -5.6241 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5668 -0.5509 -3.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 22 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 15 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 26 1 0 0 0 0
7 31 1 0 0 0 0
7 60 1 0 0 0 0
8 23 2 0 0 0 0
8 31 1 0 0 0 0
9 31 2 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
23 30 1 0 0 0 0
24 28 1 0 0 0 0
24 54 1 0 0 0 0
25 29 2 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 32 1 0 0 0 0
26 56 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
30 33 2 0 0 0 0
30 59 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-3-[2-[[(1S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
4.2 InChl
InChI=1S/C24H31F2N5O2/c1-16(2)20-15-33-23(32)31(20)21-8-11-27-22(29-21)28-17(3)19-6-4-18(5-7-19)14-30-12-9-24(25,26)10-13-30/h4-8,11,16-17,20H,9-10,12-15H2,1-3H3,(H,27,28,29)/t17-,20+/m0/s1
4.3 InChlKey
OCZCXJFDMAWAIM-FXAWDEMLSA-N
4.4 Canonical SMILES
CC(C)C1COC(=O)N1C2=NC(=NC=C2)NC(C)C3=CC=C(C=C3)CN4CCC(CC4)(F)F
4.5 lsomeric SMILES
C[C@@H](C1=CC=C(C=C1)CN2CCC(CC2)(F)F)NC3=NC=CC(=N3)N4[C@H](COC4=O)C(C)C
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
