3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 0 0 0 0 0 0999 V2000
4.8978 0.2523 -2.1942 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9295 -2.6710 -1.6012 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8805 4.6880 0.4645 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6081 -0.0295 0.3024 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9873 1.5383 0.0989 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0187 -3.2366 0.1927 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3467 -1.6559 -0.2521 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1944 -3.9882 0.0203 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3629 -0.0745 -0.6940 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9556 -1.2506 0.2661 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5460 2.3977 0.0418 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6168 1.1882 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9143 -0.6428 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6706 2.1752 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9236 0.4069 1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4608 -0.8316 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9926 2.5070 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2286 -0.2991 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5499 -2.1630 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0855 -1.0979 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4068 -2.9618 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1746 -2.4293 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6575 -2.9463 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9652 -1.4131 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9379 -2.3917 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4897 -3.6739 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6420 1.1273 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3531 -2.1317 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2261 2.3410 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2969 -0.7960 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0830 -1.0563 1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6769 1.0959 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4915 3.5233 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8330 -0.0938 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4116 2.2781 -1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4054 -0.6146 1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8274 3.4919 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5377 -1.8032 2.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1554 0.3479 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9416 0.0875 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2711 3.5268 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6559 3.1677 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5061 4.1113 1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6445 1.6940 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8279 0.9164 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8363 -1.4119 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2868 -1.1215 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3546 2.5794 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7177 3.0162 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9068 -0.0733 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6502 0.7502 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9827 2.0399 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7651 2.9263 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0668 3.3325 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1424 0.7287 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4893 -2.6072 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1590 -0.6579 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4884 -3.9966 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2043 -4.2346 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 -4.5169 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3674 0.0535 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4575 -1.1473 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1560 0.1845 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8645 4.5034 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4352 2.2553 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0318 -0.8070 2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4001 4.4119 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0295 1.5075 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7633 -1.2132 3.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3156 -2.0214 3.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1169 -2.7645 2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5883 0.8970 -1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9709 0.4322 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9592 2.1298 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5060 3.8360 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2426 5.1624 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 28 2 0 0 0 0
3 41 2 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
6 59 1 0 0 0 0
7 23 1 0 0 0 0
7 24 2 0 0 0 0
8 23 2 0 0 0 0
8 26 1 0 0 0 0
9 24 1 0 0 0 0
9 27 1 0 0 0 0
9 61 1 0 0 0 0
10 28 1 0 0 0 0
10 30 1 0 0 0 0
10 62 1 0 0 0 0
11 29 1 0 0 0 0
11 41 1 0 0 0 0
11 68 1 0 0 0 0
12 14 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 15 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 20 1 0 0 0 0
18 55 1 0 0 0 0
19 21 2 0 0 0 0
19 56 1 0 0 0 0
20 22 2 0 0 0 0
20 57 1 0 0 0 0
21 22 1 0 0 0 0
21 58 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
26 60 1 0 0 0 0
27 29 1 0 0 0 0
27 32 2 0 0 0 0
29 33 2 0 0 0 0
30 31 2 0 0 0 0
30 34 1 0 0 0 0
31 36 1 0 0 0 0
31 38 1 0 0 0 0
32 35 1 0 0 0 0
32 63 1 0 0 0 0
33 37 1 0 0 0 0
33 64 1 0 0 0 0
34 39 2 0 0 0 0
35 37 2 0 0 0 0
35 65 1 0 0 0 0
36 40 2 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
39 40 1 0 0 0 0
39 72 1 0 0 0 0
40 73 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 74 1 0 0 0 0
43 75 1 0 0 0 0
43 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
4.2 InChl
InChI=1S/C32H33ClN8O2/c1-4-28(42)36-26-10-5-6-11-27(26)37-30-24(31(43)38-29-21(2)8-7-9-25(29)33)20-34-32(39-30)35-22-12-14-23(15-13-22)41-18-16-40(3)17-19-41/h4-15,20H,1,16-19H2,2-3H3,(H,36,42)(H,38,43)(H2,34,35,37,39)
4.3 InChlKey
HLRQYOGLZWIOPA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(N=C2NC3=CC=CC=C3NC(=O)C=C)NC4=CC=C(C=C4)N5CCN(CC5)C
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
