3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
-0.1386 2.7056 0.3117 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 -2.1033 -0.0621 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3518 -0.4202 -0.6826 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5460 -1.1170 1.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9276 -1.6583 -1.1407 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6762 -1.5911 -1.4461 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3120 0.5974 0.0606 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6093 1.6085 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9488 -1.4108 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2225 0.9930 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6015 -0.8865 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5443 3.1301 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3092 -1.1616 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0100 -0.6561 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9979 0.1222 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3845 0.4899 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5188 -1.7585 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1869 -2.6711 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0848 0.9942 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7808 -1.2542 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5473 -2.4219 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9283 3.7377 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4860 -3.1768 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7269 0.7487 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4708 -0.0263 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7891 0.2459 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8313 2.0020 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9555 0.9963 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9979 2.7523 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0600 2.2496 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7107 -1.0596 -1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2186 1.3073 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1132 1.1943 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6400 1.3038 0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7309 1.3545 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9220 3.4246 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0741 3.5400 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8213 0.2952 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2056 1.1923 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6397 -2.8349 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3973 -3.2817 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5574 -2.8201 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4114 3.3735 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8583 4.8280 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5693 3.4883 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6729 -4.1550 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3974 1.5812 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0152 2.4059 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7956 0.6393 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0796 3.7279 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9669 2.8355 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8660 -2.5362 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 25 2 0 0 0 0
5 31 1 0 0 0 0
5 52 1 0 0 0 0
6 31 2 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
7 47 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
9 18 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 16 1 0 0 0 0
11 17 2 0 0 0 0
12 22 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 21 2 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 20 2 0 0 0 0
16 19 2 0 0 0 0
16 39 1 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
18 23 2 0 0 0 0
18 41 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
26 28 2 0 0 0 0
26 31 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
29 30 2 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-(3-butoxyphenyl)-2-chloro-6-fluorophenyl]carbamoyl]benzoic acid
4.2 InChl
InChI=1S/C24H21ClFNO4/c1-2-3-11-31-17-8-6-7-15(12-17)16-13-20(25)22(21(26)14-16)27-23(28)18-9-4-5-10-19(18)24(29)30/h4-10,12-14H,2-3,11H2,1H3,(H,27,28)(H,29,30)
4.3 InChlKey
YETZVOVKXKTYRX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOC1=CC=CC(=C1)C2=CC(=C(C(=C2)Cl)NC(=O)C3=CC=CC=C3C(=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
