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
-4.2877 3.0037 -0.6487 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.1947 -2.4448 -0.9332 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3934 1.9668 0.8167 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4735 3.1126 -0.2914 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7289 2.1319 0.6934 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3724 0.8973 -0.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4433 -1.3497 0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1534 -0.0203 -0.1393 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4427 -2.2240 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3878 0.0836 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8995 -2.4093 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8101 -1.3031 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9714 -0.7740 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8726 0.2955 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3274 -2.6111 1.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5825 -3.2101 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7989 0.2229 -1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1787 1.1281 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5934 -0.4818 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3464 1.5963 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1031 0.8141 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9802 1.8536 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3306 1.0449 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5677 -0.0949 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2932 0.9912 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1922 -1.2525 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5849 -1.3261 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6859 0.9177 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3316 -0.2410 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7839 -0.3176 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2882 -3.3790 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9392 -2.4377 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8439 -1.5258 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8050 -1.3047 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2848 -2.6051 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8757 -1.9180 2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7200 -3.6187 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5513 -3.2756 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 -4.2245 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5434 -2.9136 -1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6672 1.2274 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2216 -0.4510 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8586 -0.0274 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6483 1.4307 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4789 2.0138 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1368 0.7037 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9202 -1.2941 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2121 3.7217 -0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7132 -0.8481 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8693 1.9203 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6203 -2.1036 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3513 0.8349 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 27 1 0 0 0 0
3 28 1 0 0 0 0
4 22 1 0 0 0 0
4 48 1 0 0 0 0
5 23 2 0 0 0 0
6 30 1 0 0 0 0
6 52 1 0 0 0 0
7 30 2 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 49 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 2 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 2 0 0 0 0
19 47 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
25 50 1 0 0 0 0
26 27 2 0 0 0 0
26 51 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(4-chloro-3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]-2,6-difluorobenzoic acid
4.2 InChl
InChI=1S/C22H22ClF2NO4/c1-21(2)5-6-22(3,4)16-12(21)9-11(18(27)17(16)23)19(28)26-10-7-13(24)15(20(29)30)14(25)8-10/h7-9,27H,5-6H2,1-4H3,(H,26,28)(H,29,30)
4.3 InChlKey
PNAWUIKCVQSLFG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC(C2=C1C=C(C(=C2Cl)O)C(=O)NC3=CC(=C(C(=C3)F)C(=O)O)F)(C)C)C
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
