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
1.4209 -2.3758 0.1802 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0919 1.9883 0.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9515 0.0763 -0.4486 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6135 -0.1762 -0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8777 1.9146 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0940 -0.8867 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3473 1.6342 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8732 0.3645 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0158 0.6495 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5788 -0.6480 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8071 2.4498 -1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3810 3.0271 0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5190 -1.2693 1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5075 -2.0349 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6084 0.7726 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7074 -1.7548 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7718 -0.3381 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 -1.6031 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 -1.1680 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0023 -0.6759 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 -1.5102 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2697 0.5985 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3061 -1.0486 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5858 1.0600 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6039 0.2364 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9756 0.7178 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9832 2.4793 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4465 1.5523 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9397 0.2543 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8186 0.4656 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7913 2.7684 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1011 1.6907 -2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4636 3.3172 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3081 2.6613 1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3970 3.4153 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0683 3.8816 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6064 -1.3839 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0709 -2.2198 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2108 -0.5164 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1337 -1.8614 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1303 -3.0091 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5992 -2.1231 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1536 1.7554 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1029 -2.7619 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -2.5157 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9098 0.7860 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7743 -2.5109 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5167 1.2569 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0847 -1.7052 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7751 2.0636 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0205 2.3036 0.4054 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 17 1 0 0 0 0
4 19 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
18 45 1 0 0 0 0
19 20 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-dihydronaphthalen-2-yl)carbamoyl]benzoic acid
4.2 InChl
InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
4.3 InChlKey
MUTNCGKQJGXKEM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC(C2=C1C=CC(=C2)NC(=O)C3=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
