3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
6.5482 1.5462 1.6533 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5185 1.9851 0.6845 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9607 -2.7594 0.0459 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5694 0.9005 0.1800 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4701 -0.1629 0.6620 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7348 -0.9002 0.7060 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2619 -0.2921 -0.1724 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1058 -0.4810 -1.0019 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4136 -2.3947 -0.9891 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7687 -0.6801 1.0096 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7022 -0.7400 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8550 1.4086 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7792 -0.2819 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5940 0.3353 1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4916 -1.3873 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2319 0.3450 2.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8578 1.9427 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9252 -1.5997 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1256 0.6653 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4073 1.1923 0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3762 1.6802 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4284 -0.9119 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8965 -1.6653 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8358 0.9297 -0.7590 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6312 1.1930 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5841 1.9269 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7958 1.1897 -1.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2116 1.6834 0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4233 0.9461 -1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6600 -2.2511 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1364 -1.0894 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3117 -1.0815 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5766 1.7586 -1.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6061 -2.9501 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6903 -1.6546 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1865 -1.2033 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4865 1.7438 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6896 2.2706 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8238 -0.6886 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3721 -0.0223 -1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0319 0.0803 2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5616 0.7266 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6872 -2.2377 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8596 -1.7496 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8884 0.0803 3.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3113 0.5045 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9808 2.9156 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2709 2.0853 -1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5787 -1.6703 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6264 -2.6176 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5171 -1.1886 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7375 0.5925 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2762 1.2983 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7511 1.1849 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2559 1.2059 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0247 2.3086 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4016 0.9924 -2.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6102 1.8806 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9912 0.5616 -2.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5837 -2.7741 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4008 -1.0604 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3854 -0.1291 0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9899 -0.9733 2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9774 -1.7715 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2855 1.4707 -2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3521 2.8247 -1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6626 1.6443 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6940 -4.0077 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 20 2 0 0 0 0
3 23 2 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 17 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 23 1 0 0 0 0
7 22 2 0 0 0 0
7 32 1 0 0 0 0
8 24 1 0 0 0 0
8 32 1 0 0 0 0
8 61 1 0 0 0 0
9 32 2 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 35 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 21 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 30 1 0 0 0 0
23 31 1 0 0 0 0
24 25 1 0 0 0 0
24 33 1 0 0 0 0
24 55 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
30 34 2 0 0 0 0
30 60 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-3-[2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
4.2 InChl
InChI=1S/C25H34N6O3/c1-17(2)22-16-34-25(33)31(22)23-9-10-26-24(28-23)27-18(3)21-7-5-20(6-8-21)15-29-11-13-30(14-12-29)19(4)32/h5-10,17-18,22H,11-16H2,1-4H3,(H,26,27,28)/t18-,22+/m0/s1
4.3 InChlKey
BEWLUEOYYPKPQL-PGRDOPGGSA-N
4.4 Canonical SMILES
CC(C)C1COC(=O)N1C2=NC(=NC=C2)NC(C)C3=CC=C(C=C3)CN4CCN(CC4)C(=O)C
4.5 lsomeric SMILES
C[C@@H](C1=CC=C(C=C1)CN2CCN(CC2)C(=O)C)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
