3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 67 0 0 0 0 0 0 0999 V2000
4.4971 -2.2385 -0.2498 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4843 1.9597 0.1073 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0263 -0.2708 -0.0664 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5663 0.4459 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7107 2.9957 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4838 1.5596 1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3591 1.7814 -1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7714 1.7791 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5384 0.3466 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4134 0.5690 -1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6565 2.8440 1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5324 3.0645 -1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3000 1.6274 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6493 -0.7285 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1550 -2.0207 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 -0.5242 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4009 -1.6120 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2837 -3.1087 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9068 -2.9043 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0274 -1.4002 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9261 -3.5912 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5874 -0.2130 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8419 -2.3808 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9720 0.0081 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2195 -2.1780 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8002 -0.9891 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5526 1.1970 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1847 -0.7681 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9302 1.3998 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7446 0.4191 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1804 0.6325 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8717 2.2986 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1206 3.9125 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1612 1.4582 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9481 1.8375 -2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0865 1.9348 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1793 1.7806 1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9641 0.2857 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1572 -0.5553 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0246 -0.3187 -1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7494 0.6678 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3220 3.7136 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0800 2.8142 2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8664 3.1934 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1956 3.9379 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9977 2.4730 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9061 0.7198 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8464 0.4569 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6033 -4.1385 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2652 -3.7778 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0198 -3.5774 -0.4436 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5705 -4.0307 -1.3308 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6569 -4.1948 0.4808 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9789 0.5537 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4477 -3.3070 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8365 -2.9552 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9358 1.9764 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8262 -1.5308 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3393 2.3290 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9506 3.3841 0.3090 H 1 0 0 0 0 0 0 0 0 0 0 0
-9.3119 1.8282 1.0913 H 1 0 0 0 0 0 0 0 0 0 0 0
-9.4011 1.9899 -0.6991 H 1 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 32 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 33 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 34 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 35 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 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 48 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 49 1 0 0 0 0
19 50 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 24 1 0 0 0 0
22 54 1 0 0 0 0
23 25 2 0 0 0 0
23 55 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 56 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
27 57 1 0 0 0 0
28 30 2 0 0 0 0
28 58 1 0 0 0 0
29 30 1 0 0 0 0
29 59 1 0 0 0 0
30 31 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
M ISO 6 51 2 52 2 53 2 60 2 61 2 62 2
4. 国际命名与标识
4.1 IUPAC Name
trideuteriomethyl 6-[3-(1-adamantyl)-4-(trideuteriomethoxy)phenyl]naphthalene-2-carboxylate
4.2 InChl
InChI=1S/C29H30O3/c1-31-27-8-7-24(14-26(27)29-15-18-9-19(16-29)11-20(10-18)17-29)22-3-4-23-13-25(28(30)32-2)6-5-21(23)12-22/h3-8,12-14,18-20H,9-11,15-17H2,1-2H3/i1D3,2D3
4.3 InChlKey
PGXNMQBGOVUZNC-WFGJKAKNSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)OC)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)OC([2H])([2H])[2H])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
