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
-5.6227 5.0936 -0.3126 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5557 1.6007 1.1066 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2001 3.3155 -0.0806 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9866 2.3738 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6494 0.1900 -0.7742 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2552 -2.9371 0.3294 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9359 -2.6968 0.0671 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9281 -4.8713 0.3743 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2619 1.9171 -0.5060 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5687 1.3629 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2094 2.5376 0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5810 3.7454 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0570 1.2314 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4960 3.3647 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3351 2.9081 -1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4410 4.5608 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2358 4.1278 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5541 1.0462 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5529 -0.6832 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3900 0.0126 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2869 0.7559 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2844 -1.6841 -1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7406 -0.5431 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6915 -1.6016 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9588 -1.3113 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8555 -0.5679 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3914 -2.4047 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 -2.5447 -1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6599 -1.4038 0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2704 -3.2975 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9768 -3.5311 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4552 -4.6606 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6913 -5.4053 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2645 1.8764 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2175 1.0437 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4368 0.5097 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9490 2.5058 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2999 2.5316 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0522 3.9599 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6452 4.6424 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7246 3.3791 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4980 3.7022 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4301 2.9403 1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8497 2.1691 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4092 3.1945 -1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1914 0.0130 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4164 4.2868 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0196 5.3511 1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4019 4.5980 -2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2160 3.8510 -0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3858 0.2176 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6083 1.5358 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9089 -1.8033 -2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8858 0.2065 1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6202 -2.1078 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8796 -0.7491 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0084 -3.3147 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0386 -1.2820 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0029 -3.6244 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4282 -5.1335 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6458 -6.4846 0.3987 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
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)
4.3 InChlKey
ISOCDPQFIXDIMS-UHFFFAOYSA-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
-
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
