3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-6.6529 2.7654 0.2863 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5866 4.1982 -1.0266 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6905 3.8944 0.9370 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6368 0.8306 -0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6398 -3.0897 -0.0606 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3054 -1.7830 -0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 -4.1895 -0.0690 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3467 2.1082 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0495 0.4354 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2966 3.1839 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9090 1.6005 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6384 -0.1491 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4073 0.1170 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8739 -1.3920 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6473 -2.1028 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4118 -0.8597 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8785 -2.3690 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7667 -3.0171 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6542 -1.7507 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2357 -0.4299 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0639 -0.0494 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9699 0.4658 -1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4482 -2.8794 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3600 2.1228 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6260 1.2270 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5320 1.7423 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7742 -4.0835 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9459 3.4533 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4848 1.9770 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3161 2.4390 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2214 -0.4216 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3502 0.1593 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1633 4.1057 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1019 3.4182 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7243 1.8253 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9694 1.3502 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2134 1.0716 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8152 -1.6286 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4873 -0.6257 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0725 -3.3323 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9819 -4.0381 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2794 -0.7306 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3291 0.1857 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5307 -2.8438 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2676 1.5047 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2991 2.4077 -1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3134 -5.0247 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9871 5.0935 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 28 1 0 0 0 0
2 48 1 0 0 0 0
3 28 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
5 41 1 0 0 0 0
6 18 1 0 0 0 0
6 19 2 0 0 0 0
7 18 2 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
14 17 2 0 0 0 0
14 38 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 25 1 0 0 0 0
21 42 1 0 0 0 0
22 26 2 0 0 0 0
22 43 1 0 0 0 0
23 27 2 0 0 0 0
23 44 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
24 28 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid
4.2 InChl
InChI=1S/C21H20N4O3/c26-20(27)16-3-1-15(2-4-16)19-9-10-22-21(24-19)23-17-5-7-18(8-6-17)25-11-13-28-14-12-25/h1-10H,11-14H2,(H,26,27)(H,22,23,24)
4.3 InChlKey
VYXONEXRZMHYRY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=C(C=C4)C(=O)O
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
