3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
2.0458 -2.9882 -2.4663 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0779 -3.1226 2.2753 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.3653 -0.7154 -0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8619 -4.4345 -0.1335 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7624 0.3306 0.0503 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2590 2.9227 0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6598 0.7512 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0833 -0.9669 0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4275 0.7485 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1098 0.6115 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5639 -1.0143 1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7726 0.9949 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7515 0.9192 1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2345 1.5829 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4416 1.4120 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4206 1.3363 1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6153 2.0150 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6658 1.1048 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4573 -0.3281 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8851 3.3785 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9579 1.6052 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3655 -1.0524 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3490 -0.9840 -1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2121 3.7772 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1489 -2.3639 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 -2.4323 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0571 -3.0881 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4910 0.1142 -1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4799 1.7949 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8519 -1.7583 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4949 -1.1575 1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3513 1.3254 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7825 0.8127 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8321 -2.0177 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8017 -0.3103 1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2637 0.8588 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2485 0.7450 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0553 1.5969 -2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0907 1.4673 2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0945 4.1217 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8240 0.9498 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4480 -0.5574 2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4184 -0.4349 -2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4759 4.8292 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8237 -4.7646 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 26 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 27 1 0 0 0 0
4 45 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 21 2 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 12 2 0 0 0 0
9 13 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
12 15 1 0 0 0 0
12 36 1 0 0 0 0
13 16 2 0 0 0 0
13 37 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 26 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-difluoro-4-[4-(4-morpholin-4-ylphenyl)pyridin-3-yl]phenol
4.2 InChl
InChI=1S/C21H18F2N2O2/c22-19-11-15(12-20(23)21(19)26)18-13-24-6-5-17(18)14-1-3-16(4-2-14)25-7-9-27-10-8-25/h1-6,11-13,26H,7-10H2
4.3 InChlKey
YUYJEQHNWKQNBT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=CC=C(C=C2)C3=C(C=NC=C3)C4=CC(=C(C(=C4)F)O)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
