3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-0.5476 -2.6290 -0.8826 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9046 3.0385 -0.3667 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6264 2.2791 1.0035 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5211 -1.1941 -1.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3389 0.5670 -0.3194 N 0 0 1 0 0 0 0 0 0 0 0 0
-5.2708 -2.8503 -0.1450 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9797 -0.7879 -0.7838 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2424 -1.6337 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2744 -0.6574 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7874 0.6899 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6164 1.6234 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7586 -1.3401 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2210 1.7972 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6459 -1.7382 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7461 -1.4510 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1234 1.6498 -1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0257 2.1063 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5211 -2.2470 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6211 -1.9596 1.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5086 -2.3576 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1695 1.8116 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7329 2.2683 1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3647 2.1209 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5798 1.3446 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7224 1.7476 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3972 -0.0004 0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6822 0.8055 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3570 -0.9425 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4995 -0.5395 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5007 -1.5217 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8070 -0.7851 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6005 -2.0403 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1034 -2.4788 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2865 -0.8894 -0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2718 -0.6866 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2019 1.5099 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0673 0.8335 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6129 1.4653 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1231 2.5865 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6402 -1.6588 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6026 -1.1455 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2607 1.4119 -2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8710 2.2292 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6110 -2.0452 3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3666 -2.7553 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0042 1.7080 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5870 2.5092 2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5234 -0.3194 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5638 1.1444 -0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1517 -1.9669 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4687 -3.2033 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9513 -3.5563 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 25 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 30 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 30 1 0 0 0 0
6 51 1 0 0 0 0
6 52 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
15 19 2 0 0 0 0
15 41 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
17 22 2 0 0 0 0
17 43 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]benzamide
4.2 InChl
InChI=1S/C24H22F2N2O2/c25-19-4-1-3-17(13-19)22-5-2-12-28(22)15-16-6-9-20(10-7-16)30-23-11-8-18(24(27)29)14-21(23)26/h1,3-4,6-11,13-14,22H,2,5,12,15H2,(H2,27,29)/t22-/m0/s1
4.3 InChlKey
WHHMECUDUQRPJT-QFIPXVFZSA-N
4.4 Canonical SMILES
C1CC(N(C1)CC2=CC=C(C=C2)OC3=C(C=C(C=C3)C(=O)N)F)C4=CC(=CC=C4)F
4.5 lsomeric SMILES
C1C[C@H](N(C1)CC2=CC=C(C=C2)OC3=C(C=C(C=C3)C(=O)N)F)C4=CC(=CC=C4)F
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
