3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-0.2989 1.3772 2.0605 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7596 -1.7572 -1.0728 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8365 2.0983 -1.5626 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7260 1.3072 -1.9500 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5397 1.7325 0.2537 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9784 -0.1994 0.5113 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1592 -0.4527 1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9646 -1.3469 1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4174 0.3935 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3002 -0.5950 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0949 0.3566 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9463 -0.9200 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7838 1.2799 -1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5715 -0.2579 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1780 -0.3752 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2307 0.5460 1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0303 -1.1191 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6159 0.4869 0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3550 -1.1782 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6150 -0.4367 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3939 0.6914 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2205 -1.6243 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7790 0.6316 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6057 -1.6840 -0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3850 -0.5560 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9493 1.6016 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9045 0.2016 2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0394 -1.0332 1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3152 -1.4765 2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2921 -2.3316 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7287 1.4026 0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1938 -0.0569 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3022 0.4560 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6011 -1.7641 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2170 1.1087 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7466 -1.8408 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6594 2.7347 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9580 1.6434 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6585 -2.5363 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0778 -2.6111 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4546 -0.6727 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3764 0.8709 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2049 1.3819 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3969 2.5714 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 12 2 0 0 0 0
3 13 1 0 0 0 0
3 37 1 0 0 0 0
4 13 2 0 0 0 0
5 23 1 0 0 0 0
5 26 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 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 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H18FNO4/c1-26-14-5-2-4-12(10-14)13-8-9-18(17(21)11-13)22-19(23)15-6-3-7-16(15)20(24)25/h2,4-5,8-11H,3,6-7H2,1H3,(H,22,23)(H,24,25)
4.3 InChlKey
XPRDUGXOWVXZLL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)C2=CC(=C(C=C2)NC(=O)C3=C(CCC3)C(=O)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
