3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
6.8283 -4.4913 0.0949 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7289 -0.7562 1.4902 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3773 -2.7032 0.9543 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4265 -2.0566 0.0158 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4330 -1.0860 -0.4459 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0711 3.0183 0.1229 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7896 2.4889 -0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5221 4.7803 0.1237 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3006 -2.4994 -0.0145 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9917 -2.2028 -1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4748 -2.1009 -1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5078 -1.9017 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4649 -1.3452 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3710 -2.4026 -1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6488 -2.7444 1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4860 -3.9186 -1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8015 -4.2421 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8374 -0.7883 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4438 -0.0787 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5638 -0.6216 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5234 0.3102 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4390 0.7924 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4736 0.0433 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6626 1.7415 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9765 0.6432 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9361 1.5751 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4936 1.9072 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4639 1.7852 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4986 1.0362 -1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4823 2.9369 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7280 3.4504 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8265 4.2726 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2276 5.1581 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6690 -3.3922 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8302 -3.0103 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6590 -1.2680 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9657 -1.2849 -1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9799 -3.0362 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4490 -2.2453 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3709 -0.8451 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0996 -2.4561 1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3559 -1.9832 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0439 -2.0017 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8273 -2.5835 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5647 -2.3463 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3556 -1.6847 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5506 -4.3638 -1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2736 -4.1803 -1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0834 -4.7429 1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8618 -4.6891 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0118 -1.4660 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5217 0.2196 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1555 0.7585 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4666 -0.6285 -2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0029 0.7322 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4821 2.4236 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4734 2.4511 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7522 1.1178 -2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7295 3.7887 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8504 4.6232 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0555 6.2284 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 13 2 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
3 41 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 18 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
5 46 1 0 0 0 0
6 24 1 0 0 0 0
6 31 1 0 0 0 0
6 59 1 0 0 0 0
7 30 2 0 0 0 0
7 31 1 0 0 0 0
8 31 2 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 25 1 0 0 0 0
20 51 1 0 0 0 0
21 26 2 0 0 0 0
21 52 1 0 0 0 0
22 28 1 0 0 0 0
22 53 1 0 0 0 0
23 29 2 0 0 0 0
23 54 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 55 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
27 30 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
30 32 1 0 0 0 0
32 33 2 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C25H28N6O2/c32-24(23-2-1-12-26-23)28-19-5-3-18(4-6-19)22-11-13-27-25(30-22)29-20-7-9-21(10-8-20)31-14-16-33-17-15-31/h3-11,13,23,26H,1-2,12,14-17H2,(H,28,32)(H,27,29,30)/t23-/m0/s1
4.3 InChlKey
ISOCDPQFIXDIMS-QHCPKHFHSA-N
4.4 Canonical SMILES
C1CC(NC1)C(=O)NC2=CC=C(C=C2)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5CCOCC5
4.5 lsomeric SMILES
C1C[C@H](NC1)C(=O)NC2=CC=C(C=C2)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5CCOCC5
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
