3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 0 0 0 0 0 0999 V2000
0.6257 0.0295 -0.1677 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6089 -1.2052 0.8674 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0027 -2.1864 0.2884 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9282 2.3402 -0.4617 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5004 -2.1909 -0.8354 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7233 -0.2459 -0.1518 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0903 0.0205 -0.3309 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7387 -1.5547 -1.1115 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8283 4.0425 1.8008 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 -2.1874 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2810 -1.4226 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1187 -2.1899 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6503 -0.9833 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3374 -0.6960 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9120 -1.1232 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1279 -3.3578 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0092 -1.0182 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4947 -3.3589 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3759 -1.0194 -0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0998 1.5295 -1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5375 -2.4366 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9068 -1.9973 1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8505 -2.7241 1.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2263 0.5861 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4915 -1.1933 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0784 -0.4027 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0641 0.9522 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8899 0.5702 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1058 2.8402 -1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1550 3.4546 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6383 2.2546 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3799 0.7098 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6619 -0.5746 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6694 2.9731 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1819 2.8284 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2793 4.2256 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8838 4.7112 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1456 0.0927 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 -3.1000 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6545 -4.2757 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5001 -0.0776 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0626 -4.2771 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8110 -0.1004 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5218 2.1511 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7391 0.8909 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7475 -3.0029 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8938 -2.2769 1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8871 -3.1097 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0490 -3.5078 2.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4426 0.4734 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7347 -0.1148 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3783 1.2636 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7244 2.0090 -1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7382 3.4319 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8354 3.4649 -2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3029 3.0962 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7786 4.1253 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7730 4.0449 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1542 1.4654 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6684 -0.8595 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2098 2.5737 -1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9389 2.3205 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5264 4.8036 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6148 5.6831 1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 26 2 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
3 39 1 0 0 0 0
4 20 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 12 1 0 0 0 0
5 25 1 0 0 0 0
5 48 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
6 50 1 0 0 0 0
7 25 1 0 0 0 0
7 27 2 0 0 0 0
8 25 2 0 0 0 0
8 33 1 0 0 0 0
9 35 1 0 0 0 0
9 37 2 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 22 2 0 0 0 0
14 38 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 24 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
23 49 1 0 0 0 0
24 28 2 0 0 0 0
24 51 1 0 0 0 0
26 28 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 34 1 0 0 0 0
31 35 2 0 0 0 0
32 33 2 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
34 36 2 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
36 37 1 0 0 0 0
36 63 1 0 0 0 0
37 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
4.2 InChl
InChI=1S/C28H27N7O2/c1-35(2)17-5-9-26(36)31-24-8-3-6-20(18-24)27(37)32-22-10-12-23(13-11-22)33-28-30-16-14-25(34-28)21-7-4-15-29-19-21/h3-16,18-19H,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)/b9-5+
4.3 InChlKey
RADRIIWGHYFWPP-WEVVVXLNSA-N
4.4 Canonical SMILES
CN(C)CC=CC(=O)NC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CN=CC=C4
4.5 lsomeric SMILES
CN(C)C/C=C/C(=O)NC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CN=CC=C4
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
