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
4.1148 -2.3361 -0.3068 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7583 2.2569 -0.4393 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2735 0.2522 0.5002 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3010 0.3789 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1438 1.6625 -1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2700 1.3826 1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5554 2.9150 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1468 0.4932 -1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2733 0.2126 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5646 1.7412 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0826 1.4430 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3735 2.9761 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4992 2.6977 1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3343 -0.7537 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7837 -2.0631 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9676 -0.4927 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0503 -1.5409 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8663 -3.1115 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4998 -2.8503 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3672 -1.2703 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4848 -3.7026 -0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8779 -0.0505 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2204 -2.2268 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2514 0.2277 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5876 -1.9673 0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1190 -0.7450 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7827 1.4500 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4924 -0.4668 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1499 1.7095 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0032 0.7530 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4280 1.0254 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7306 1.7129 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9463 1.2344 2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0055 3.8537 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7186 -0.4155 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4839 0.6386 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7011 0.1565 2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8528 -0.7141 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8833 1.9438 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9772 1.7484 1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6488 0.5129 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8160 2.2570 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0736 3.8197 -0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7099 3.1515 -1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9260 2.6728 2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2015 3.5365 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5849 0.5022 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1411 -4.1514 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1789 -3.6938 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5780 -3.7345 -0.5367 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1067 -4.1066 -1.4255 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1940 -4.3125 0.3818 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2393 0.6994 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8644 -3.1774 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2353 -2.7267 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1345 2.2125 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1614 -1.2140 0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5050 2.6718 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7210 2.4307 -0.3654 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
M ISO 3 50 2 51 2 52 2
4. 国际命名与标识
4.1 IUPAC Name
6-[3-(1-adamantyl)-4-(trideuteriomethoxy)phenyl]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)/i1D3
4.3 InChlKey
LZCDAPDGXCYOEH-FIBGUPNXSA-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
[2H]C([2H])([2H])OC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)O)C45CC6CC(C4)CC(C6)C5
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
