3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 64 0 0 0 0 0 0 0999 V2000
4.1132 2.3381 -0.3089 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7611 -2.2552 -0.4420 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2753 -0.2520 0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 -0.3789 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5598 -2.9146 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1468 -1.6621 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2734 -1.3799 1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5680 -1.7418 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1487 -0.4938 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2757 -0.2107 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3777 -2.9763 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5036 -2.6954 1.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0857 -1.4408 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3355 0.7528 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7822 2.0641 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9677 0.4919 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0494 1.5394 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8639 3.1116 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4974 2.8492 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3680 1.2678 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4823 3.7047 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8796 0.0487 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2210 2.2242 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2532 -0.2289 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5883 1.9654 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1203 0.7438 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7853 -1.4504 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4940 0.4663 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1526 -1.7093 -0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0053 -0.7530 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4304 -1.0251 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0108 -3.8537 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7334 -1.7126 -2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9497 -1.2304 2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8864 -1.9455 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9808 -1.7484 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7193 0.4155 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4856 -0.6405 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7037 -0.1542 2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8544 0.7165 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0785 -3.8192 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7140 -3.1529 -1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9307 -2.6703 2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2066 -3.5336 1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8198 -2.2541 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6511 -0.5103 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5858 -0.5035 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1378 4.1518 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1819 3.6923 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1917 4.3142 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1031 4.1088 -1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5754 3.7373 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2412 -0.7009 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8647 3.1744 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2355 2.7248 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1376 -2.2129 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1625 1.2134 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5081 -2.6711 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7239 -2.4288 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 21 1 0 0 0 0
2 31 1 0 0 0 0
2 59 1 0 0 0 0
3 31 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 32 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 33 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 34 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 24 1 0 0 0 0
22 53 1 0 0 0 0
23 25 2 0 0 0 0
23 54 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
27 56 1 0 0 0 0
28 30 2 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
30 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid
4.2 InChl
InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)
4.3 InChlKey
LZCDAPDGXCYOEH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)O)C45CC6CC(C4)CC(C6)C5
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
