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
-6.7700 -2.3905 -0.0810 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9753 1.4824 -0.7397 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0196 -1.8842 1.1532 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4114 -1.0521 -0.5100 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1816 -0.1683 0.3588 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6281 -3.7685 0.6772 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7482 -0.0482 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0568 0.6542 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3446 1.1975 -0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1043 -0.3196 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6531 1.8999 -0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2971 2.1716 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4637 0.3736 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5103 2.5773 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2304 -1.0783 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9707 2.3356 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9408 -0.9253 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3439 1.4018 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3826 1.6552 1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9167 2.7911 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5394 -1.9030 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2961 -1.1417 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6810 1.0814 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7403 1.4304 1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2744 2.5661 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6862 1.8859 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6393 -1.7373 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5829 -2.9244 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7337 -2.5860 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6791 -3.5767 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3939 -1.2887 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3602 2.6774 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9987 3.1411 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9905 2.7015 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3699 3.5030 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3157 -1.7678 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0347 2.4306 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4900 -0.3522 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6546 1.2918 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6082 3.3200 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4074 1.8456 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0607 0.8989 2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0109 2.9197 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7432 1.7098 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6564 -0.9496 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7889 -3.1447 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6023 -2.4746 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5070 -4.2644 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 15 2 0 0 0 0
4 15 1 0 0 0 0
4 21 1 0 0 0 0
4 38 1 0 0 0 0
5 22 2 0 0 0 0
5 23 1 0 0 0 0
6 28 1 0 0 0 0
6 30 2 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
10 31 1 0 0 0 0
11 12 2 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 22 1 0 0 0 0
17 36 1 0 0 0 0
18 23 2 0 0 0 0
18 37 1 0 0 0 0
19 24 1 0 0 0 0
19 39 1 0 0 0 0
20 25 2 0 0 0 0
20 40 1 0 0 0 0
21 27 1 0 0 0 0
21 28 2 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
29 30 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(2-fluoropyridin-4-yl)-2-phenylmethoxy-N-pyridin-3-ylbenzamide
4.2 InChl
InChI=1S/C24H18FN3O2/c25-23-14-19(10-12-27-23)18-8-9-22(30-16-17-5-2-1-3-6-17)21(13-18)24(29)28-20-7-4-11-26-15-20/h1-15H,16H2,(H,28,29)
4.3 InChlKey
WCIGMFCFPXZRMQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC2=C(C=C(C=C2)C3=CC(=NC=C3)F)C(=O)NC4=CN=CC=C4
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
