3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 0 0 0 0 0 0999 V2000
7.6362 0.8120 0.0810 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.1550 -3.5514 0.8950 P 0 0 0 0 0 0 0 0 0 0 0 0
0.1278 4.6037 -0.3542 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9384 -2.5129 1.6515 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8582 -0.4001 0.1598 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8154 0.8633 0.2544 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4622 -1.6422 -0.0253 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3156 3.0900 0.5628 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6547 1.2014 0.2068 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6414 3.3677 0.5817 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0208 -0.6955 -0.1493 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4068 -0.3879 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9787 0.7662 -0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7200 -0.2524 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4578 0.8208 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1990 -0.1903 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5351 -0.5623 -1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2642 -1.4622 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0571 -0.5796 -0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7862 -1.4780 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5344 1.4232 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9136 -1.6564 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3287 2.7488 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4637 0.6551 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0524 3.3066 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8127 1.2128 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0183 2.5385 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5994 2.5257 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4495 4.8403 -1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1696 -2.9531 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 -1.6113 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9003 0.6938 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2670 -4.8198 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0974 -4.4593 2.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3509 -3.8522 -1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0490 1.4490 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8566 2.7937 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4135 -1.1685 -1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5636 -3.4096 -2.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5948 -2.0676 -2.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0776 -1.3319 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3754 0.6663 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3396 1.7216 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0711 0.6514 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9113 -1.1065 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0988 -0.0607 -1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2050 1.6978 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7735 0.0029 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8211 -1.1600 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3355 0.2777 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2100 -1.4815 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9179 -2.4463 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8734 -1.2965 2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3989 0.4021 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5183 -0.7498 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0477 -2.3123 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1105 -0.5529 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2149 -2.4790 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4123 -1.8241 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2907 -0.7192 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1582 3.3625 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5860 -0.3818 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6045 0.5900 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3344 4.1046 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3814 4.3352 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3648 4.5011 -2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5820 5.9166 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8126 -1.1105 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8633 -5.2307 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7118 -5.6398 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9471 -4.3953 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6882 -4.8450 2.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3211 -3.8018 2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6158 -5.3072 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3197 -4.9004 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4292 -0.1315 -2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6917 3.4785 0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9273 -4.1099 -2.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9838 -1.7238 -3.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
2 4 2 0 0 0 0
2 30 1 0 0 0 0
2 33 1 0 0 0 0
2 34 1 0 0 0 0
3 25 1 0 0 0 0
3 29 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 21 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 22 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 64 1 0 0 0 0
9 28 1 0 0 0 0
9 32 2 0 0 0 0
10 28 2 0 0 0 0
10 37 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 68 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 19 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 20 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 25 1 0 0 0 0
23 61 1 0 0 0 0
24 26 2 0 0 0 0
24 62 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 63 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 31 1 0 0 0 0
30 35 2 0 0 0 0
31 38 2 0 0 0 0
32 36 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 39 1 0 0 0 0
35 75 1 0 0 0 0
36 37 2 0 0 0 0
37 77 1 0 0 0 0
38 40 1 0 0 0 0
38 76 1 0 0 0 0
39 40 2 0 0 0 0
39 78 1 0 0 0 0
40 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)
4.3 InChlKey
AILRADAXUVEEIR-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2CCN(CC2)C3=CC(=C(C=C3)NC4=NC=C(C(=N4)NC5=CC=CC=C5P(=O)(C)C)Cl)OC
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
