3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 0 0 0 0 0 0999 V2000
-6.4720 1.5158 -0.3374 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.5886 -2.8474 1.4655 P 0 0 0 0 0 0 0 0 0 0 0 0
1.4224 4.1904 0.8750 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0583 -2.6147 1.2403 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8936 0.1894 -0.0789 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7301 -1.6054 0.0199 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8852 3.1030 -0.3129 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0877 -0.3444 -0.1925 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4726 1.3816 -0.2517 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1517 3.6895 -0.3911 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2846 -1.4198 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6990 -1.0323 -1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9564 -0.3357 1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1925 -0.7856 -1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4494 -0.0958 1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7009 0.9206 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3052 -1.9502 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0375 -2.6416 -0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6450 2.2067 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5686 0.3626 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4566 2.9352 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3802 1.0910 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3243 2.3773 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5531 -2.7051 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2352 2.7055 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4095 -1.4914 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6274 4.6784 1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9834 -1.7265 2.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3362 -4.4657 2.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8735 -3.8367 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7768 1.0359 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5865 -1.4093 -1.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0502 -3.7545 -1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9068 -2.5408 -2.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8111 1.9469 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4350 3.2731 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8105 -2.3576 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1898 -0.1253 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8366 -1.8166 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2869 -0.6100 2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4573 0.6046 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8524 -0.4200 -2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6751 -1.7307 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9508 -0.9809 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2766 0.7267 1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3163 -1.0949 2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7899 -2.7913 1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3607 -2.2286 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4823 -3.5699 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8583 -2.3005 -1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1063 -2.8877 -0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5596 2.5998 0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5744 -0.6376 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4581 0.6371 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7718 4.1083 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4169 5.6856 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4265 4.7789 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9304 4.0773 2.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4921 -1.9282 3.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9099 -1.8686 2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1620 -0.6802 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9038 -4.5351 3.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6896 -5.2603 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2824 -4.6349 2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9649 -4.7982 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9277 -0.5326 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4731 -0.4813 -2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5226 -4.6358 -1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2692 -2.4780 -3.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1682 4.0718 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 4 2 0 0 0 0
2 24 1 0 0 0 0
2 28 1 0 0 0 0
2 29 1 0 0 0 0
3 21 1 0 0 0 0
3 27 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 23 1 0 0 0 0
7 25 1 0 0 0 0
7 55 1 0 0 0 0
8 26 1 0 0 0 0
8 31 1 0 0 0 0
8 66 1 0 0 0 0
9 25 1 0 0 0 0
9 31 2 0 0 0 0
10 25 2 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 52 1 0 0 0 0
20 22 2 0 0 0 0
20 53 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 54 1 0 0 0 0
24 26 1 0 0 0 0
24 30 2 0 0 0 0
26 32 2 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 33 1 0 0 0 0
30 65 1 0 0 0 0
31 35 1 0 0 0 0
32 34 1 0 0 0 0
32 67 1 0 0 0 0
33 34 2 0 0 0 0
33 68 1 0 0 0 0
34 69 1 0 0 0 0
35 36 2 0 0 0 0
36 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)
4.3 InChlKey
OVDSPTSBIQCAIN-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=CC=C4P(=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
