3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
4.0545 -5.1886 -1.1281 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5629 0.0528 -2.5756 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4842 -0.0579 2.4876 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1615 -0.9901 1.2162 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0447 2.5330 -0.6260 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9022 1.9348 -1.4067 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5156 1.0343 0.4261 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8272 0.8586 -0.7693 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9343 1.8244 2.2068 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0041 -0.4166 1.5144 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2923 2.1978 -2.1736 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6596 3.6764 -2.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5183 1.5259 -1.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4261 3.8393 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0153 2.2829 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7585 0.8599 -1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4183 3.3395 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4577 0.8778 1.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3903 3.0486 2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9034 -0.0566 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8904 0.0988 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9779 -1.1147 -1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7625 -1.6294 0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9518 -0.8038 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0394 -2.0172 -1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0262 -1.8619 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7867 -2.5663 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4991 -1.8945 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9810 -0.6428 1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5476 -3.7687 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2601 -3.0967 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2842 -4.0338 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4048 0.1546 3.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1305 1.8417 -3.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3283 3.9011 -2.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2019 4.3485 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2586 0.5928 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2720 1.3142 -2.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1562 4.6482 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7411 4.0746 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0980 2.5176 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0276 4.3463 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8411 1.6032 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7687 3.8143 2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7981 -0.4371 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8246 0.9364 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2536 -1.3015 -2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0981 -2.8419 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8448 -2.5759 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7758 -2.3715 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6618 -1.2156 0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3447 -4.4985 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2742 -3.3081 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2097 0.8231 3.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8100 -0.8017 3.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8625 0.6246 4.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 16 2 0 0 0 0
3 29 1 0 0 0 0
3 33 1 0 0 0 0
4 29 2 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
6 41 1 0 0 0 0
7 15 2 0 0 0 0
7 18 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
8 43 1 0 0 0 0
9 18 2 0 0 0 0
9 19 1 0 0 0 0
10 18 1 0 0 0 0
10 23 1 0 0 0 0
10 45 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 24 2 0 0 0 0
21 46 1 0 0 0 0
22 25 1 0 0 0 0
22 47 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 26 1 0 0 0 0
24 29 1 0 0 0 0
25 26 2 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
27 30 1 0 0 0 0
27 50 1 0 0 0 0
28 31 2 0 0 0 0
28 51 1 0 0 0 0
30 32 2 0 0 0 0
30 52 1 0 0 0 0
31 32 1 0 0 0 0
31 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate
4.2 InChl
InChI=1S/C23H23FN6O3/c1-33-21(31)15-3-2-4-18(13-15)27-23(32)28-19-10-12-30(14-19)20-9-11-25-22(29-20)26-17-7-5-16(24)6-8-17/h2-9,11,13,19H,10,12,14H2,1H3,(H,25,26,29)(H2,27,28,32)
4.3 InChlKey
LLVPDBRSUHNJQQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CC(=CC=C1)NC(=O)NC2CCN(C2)C3=NC(=NC=C3)NC4=CC=C(C=C4)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
