3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
2.4362 1.3858 -2.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9867 -0.7915 0.8387 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8164 -1.0341 -0.3129 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4796 -1.1724 -0.2750 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1733 1.8651 2.8265 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4115 -3.2750 0.2205 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6434 0.4554 -0.6345 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8863 0.9533 -0.3820 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8002 0.3789 -0.6442 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1261 0.7531 -1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1419 2.1960 -1.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5061 1.1824 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6723 -1.7873 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4248 2.5009 -2.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3551 1.9562 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3755 1.1710 1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8135 -3.1239 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4065 -1.9638 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1121 2.6844 1.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6369 -3.8253 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8839 -1.3418 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1294 -3.7974 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0439 2.6058 2.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0473 -0.2662 -1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9713 -1.8158 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2979 0.3359 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3853 -0.1380 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2219 -1.2139 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8426 0.1138 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2336 0.8358 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 2.6904 -1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3706 1.4820 1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0104 0.5609 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2873 0.0731 -2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9755 0.5970 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0504 2.9002 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2862 2.3641 -2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6780 -1.3881 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4168 3.5352 -2.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3006 2.3705 -1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5342 1.8425 -3.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6401 2.0016 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2896 0.5856 1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2215 3.2940 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6332 -4.8819 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0132 -4.8748 0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7392 -3.6734 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6691 -3.3944 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9008 3.1546 3.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2165 0.1149 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8731 -2.6458 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0096 -1.6386 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6976 1.2315 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6891 1.6877 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9001 1.3202 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4984 -0.2252 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1826 2.7958 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9051 2.8940 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4020 3.4195 -2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1004 2.5425 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7186 1.0017 2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4023 1.4048 1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 31 1 0 0 0 0
2 29 2 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
3 38 1 0 0 0 0
4 13 2 0 0 0 0
4 18 1 0 0 0 0
5 16 1 0 0 0 0
5 23 2 0 0 0 0
6 18 2 0 0 0 0
6 20 1 0 0 0 0
7 27 1 0 0 0 0
7 29 1 0 0 0 0
7 53 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
8 54 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 2 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 21 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
25 28 2 0 0 0 0
25 51 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 52 1 0 0 0 0
30 32 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea
4.2 InChl
InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)/t19-/m0/s1
4.3 InChlKey
MTJHLONVHHPNSI-IBGZPJMESA-N
4.4 Canonical SMILES
CCCC(C1=CN=CC=C1)NC2=NC(=NC=C2C)C3=CC(=C(C=C3)NC(=O)NCC)OC
4.5 lsomeric SMILES
CCC[C@@H](C1=CN=CC=C1)NC2=NC(=NC=C2C)C3=CC(=C(C=C3)NC(=O)NCC)OC
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
