3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
7.9206 0.4563 1.0859 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8238 0.0919 -0.8375 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5164 -1.6723 -0.4390 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2790 -2.0040 0.1139 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8013 0.5339 -0.0816 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9972 0.0718 -0.9598 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9354 4.8776 0.1227 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3871 -2.4101 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5309 -3.6865 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0108 -2.5730 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1173 -1.8491 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4049 -4.4019 0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1353 -3.8409 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8789 -4.3108 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0510 -0.4517 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6278 -0.7488 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7839 -0.2921 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7812 0.1168 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4896 0.8710 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9774 -1.4903 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0915 1.8496 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8547 1.1553 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3424 -1.2059 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0394 2.7330 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2954 2.3467 -0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2406 0.4214 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2201 1.4019 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1361 2.3383 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8968 4.0018 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1332 3.2116 1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0763 4.4585 1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0345 -0.8942 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4988 -5.3977 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7351 -4.4068 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3327 -2.2303 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0206 -2.5945 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8233 -5.2663 1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5416 -3.6601 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3268 -4.5080 -0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7846 1.6945 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6837 -2.5321 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1839 2.1899 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0544 -2.0232 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5461 3.3989 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4317 1.3929 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7881 -0.3299 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1973 1.6966 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1930 1.3606 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5420 4.3828 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5812 2.9256 2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6873 5.1762 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 16 2 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
3 35 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
4 36 1 0 0 0 0
5 17 1 0 0 0 0
5 21 2 0 0 0 0
6 17 2 0 0 0 0
6 27 1 0 0 0 0
7 29 1 0 0 0 0
7 31 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 32 1 0 0 0 0
12 13 2 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
18 26 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 23 2 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 28 1 0 0 0 0
24 29 2 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
30 31 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(chloromethyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
4.2 InChl
InChI=1S/C24H20ClN5O/c1-16-4-9-20(28-23(31)18-7-5-17(14-25)6-8-18)13-22(16)30-24-27-12-10-21(29-24)19-3-2-11-26-15-19/h2-13,15H,14H2,1H3,(H,28,31)(H,27,29,30)
4.3 InChlKey
WUGWDFMSJPJUEZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CCl)NC3=NC=CC(=N3)C4=CN=CC=C4
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
