3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
-0.8421 -1.6401 -0.7024 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8105 1.0410 0.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7974 -1.1368 -0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5713 0.4849 -0.0259 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2246 -1.6216 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9061 1.3469 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6454 -1.0835 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8585 0.2978 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1537 -0.5551 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4682 0.8202 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1172 -2.0795 1.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0397 -2.8603 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0029 2.6042 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3873 1.7249 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7982 -0.9467 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4190 1.7294 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7805 -0.0259 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0922 1.3132 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6022 -0.4689 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9796 0.3367 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5407 -0.8847 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7629 1.4171 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9276 -1.0299 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1497 1.2719 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7320 0.0482 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1777 -0.1031 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8316 -1.0442 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3976 -1.7718 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7194 0.2482 1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9029 0.5994 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1592 -2.5742 1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9094 -2.7943 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1912 -1.2383 2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8722 -3.5636 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1241 -3.4161 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9983 -2.5730 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0479 2.9058 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4816 3.4666 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5734 2.4174 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4359 2.0437 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2980 0.8874 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8008 2.5520 -1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5354 -1.9920 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6270 2.7854 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3486 2.0673 -0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2566 1.4018 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9878 -1.7640 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3193 2.3743 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3630 -1.9911 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7381 2.1371 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7847 0.9283 0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 26 1 0 0 0 0
2 51 1 0 0 0 0
3 26 2 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
4 46 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 2 0 0 0 0
15 43 1 0 0 0 0
16 18 2 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 45 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 47 1 0 0 0 0
22 24 2 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid
4.2 InChl
InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
4.3 InChlKey
SZWKGOZKRMMLAJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)(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
