3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 0 0 0 0 0 0999 V2000
2.3567 4.4970 0.5991 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5862 -0.4193 -0.6050 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7064 0.4941 -0.4717 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8902 1.8453 -0.0666 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5504 -0.0973 -1.4957 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0340 -1.6588 -0.6461 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0070 -2.2856 1.6790 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5444 -3.2457 0.1974 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5294 -2.8363 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7661 -1.5065 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9123 -3.4978 1.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8218 -2.5195 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6891 -3.8204 -0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4297 -0.7075 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3079 0.5535 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8139 1.8965 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5660 2.3127 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9119 0.9671 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0473 3.2309 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4926 1.4375 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3327 3.6471 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5231 0.7628 -1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0260 4.1062 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3907 0.2391 0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4535 -0.6565 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4335 3.7593 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0200 -0.8062 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0724 1.5075 -2.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9896 -1.4236 1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4751 -2.3521 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1463 -3.4236 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8369 -1.7244 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3548 -0.8663 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5404 -2.8334 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4671 -4.4292 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0188 -3.7366 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4545 -3.4115 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6205 -2.1845 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4105 -1.7454 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2070 -4.7799 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7268 -4.0187 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4873 -3.4434 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8265 -1.2986 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3359 -0.3841 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2388 1.3361 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6186 2.5414 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6121 0.3941 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1363 5.1489 0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9491 0.3569 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0181 3.6622 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9428 3.2328 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4287 4.8230 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0264 1.2819 -2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6663 1.2170 -3.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1940 2.5869 -2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6033 -1.3625 2.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8823 -3.7714 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5831 -2.4890 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9510 -4.1624 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4192 -3.7896 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 15 2 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
3 45 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
4 46 1 0 0 0 0
5 22 1 0 0 0 0
5 27 2 0 0 0 0
6 27 1 0 0 0 0
6 30 2 0 0 0 0
7 29 2 0 0 0 0
7 30 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
8 57 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 23 2 0 0 0 0
19 26 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
22 28 1 0 0 0 0
23 48 1 0 0 0 0
24 25 2 0 0 0 0
24 49 1 0 0 0 0
25 27 1 0 0 0 0
25 29 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
4.2 InChl
InChI=1S/C23H29FN6O/c1-13-9-18(24)19(29-22(31)26-8-7-23(3,4)5)11-16(13)17-10-15-12-27-21(25-6)30-20(15)28-14(17)2/h9-12H,7-8H2,1-6H3,(H2,26,29,31)(H,25,27,28,30)
4.3 InChlKey
HHCBMISMPSAZBF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1C2=C(N=C3C(=C2)C=NC(=N3)NC)C)NC(=O)NCCC(C)(C)C)F
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
