3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 0 0 0 0 0 0999 V2000
-0.0181 2.3107 0.8627 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5394 1.9769 -0.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6062 0.1808 0.1009 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2099 -2.6956 0.4170 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8834 -1.7240 -0.7231 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6569 0.6172 0.3145 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7777 -0.9934 0.0533 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4815 -3.2657 0.4391 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0896 3.0522 0.3774 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8316 -2.6087 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9929 -1.9843 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6058 -0.5485 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6380 -1.8908 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9607 -0.6421 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7671 0.0757 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8379 -4.0449 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2083 1.9876 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8399 1.5230 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5804 1.5326 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2682 1.0861 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5548 -2.2988 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4608 3.3358 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8330 2.8808 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7731 3.7823 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0427 -1.5006 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0774 -0.6490 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1649 -0.2971 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3207 0.7492 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0120 0.8935 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8279 -0.3451 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1209 -1.5436 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1235 -2.3903 -1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0615 -2.5161 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7597 -2.8516 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9900 1.1569 -1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8945 1.7274 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2097 2.5111 -1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7439 3.4105 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2697 -2.3747 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8256 -0.1284 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8186 1.1062 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3753 -0.3605 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8758 -4.3494 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 -4.2245 -1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0317 -4.6896 0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1134 -3.7026 0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1096 0.0372 0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6495 4.0540 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8193 3.3021 -0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6726 -1.2798 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4664 -2.3974 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9685 4.8321 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3795 -0.3442 0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6707 0.6468 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3189 -1.2834 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1617 -1.2569 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2715 -1.7817 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7489 -3.3723 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7508 -2.5317 -2.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6705 -1.9911 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7031 -2.6665 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7920 -3.4991 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5107 -3.6260 0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3435 0.4355 -2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3681 1.4774 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7280 2.8521 -2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8896 4.4778 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 29 2 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
3 42 1 0 0 0 0
4 11 1 0 0 0 0
4 21 1 0 0 0 0
4 46 1 0 0 0 0
5 25 1 0 0 0 0
5 32 1 0 0 0 0
5 33 1 0 0 0 0
6 19 1 0 0 0 0
6 29 1 0 0 0 0
6 53 1 0 0 0 0
7 21 1 0 0 0 0
7 26 2 0 0 0 0
8 21 2 0 0 0 0
8 34 1 0 0 0 0
9 36 1 0 0 0 0
9 38 2 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 39 1 0 0 0 0
14 15 2 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
19 20 1 0 0 0 0
19 23 2 0 0 0 0
20 47 1 0 0 0 0
22 24 2 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
24 52 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
26 31 1 0 0 0 0
27 30 2 0 0 0 0
27 54 1 0 0 0 0
28 35 1 0 0 0 0
28 36 2 0 0 0 0
29 30 1 0 0 0 0
30 55 1 0 0 0 0
31 34 2 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
35 37 2 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
37 38 1 0 0 0 0
37 66 1 0 0 0 0
38 67 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-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
4.2 InChl
InChI=1S/C29H29N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b10-6+
4.3 InChlKey
GJFCSAPFHAXMSF-UXBLZVDNSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)NC(=O)C2=CC(=CC=C2)NC(=O)C=CCN(C)C)NC3=NC=CC(=N3)C4=CN=CC=C4
4.5 lsomeric SMILES
CC1=C(C=CC(=C1)NC(=O)C2=CC(=CC=C2)NC(=O)/C=C/CN(C)C)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
