3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 61 0 0 0 0 0 0 0999 V2000
4.1723 2.6011 0.4053 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5318 -2.4116 0.3638 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1138 -0.4030 -0.5269 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4591 -0.1332 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8054 -2.6507 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4673 -1.0320 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3427 -1.3812 1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7729 -1.5158 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4289 0.0991 -1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3040 -0.2510 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7448 -2.3690 -1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6208 -2.7161 0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2770 -1.0971 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4521 0.9617 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8521 2.2833 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0945 0.6559 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1399 1.6687 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8973 3.2960 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5412 2.9886 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2668 1.3503 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7363 0.1025 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1511 2.2896 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0988 -0.2213 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5079 1.9848 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9978 0.7340 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5888 -1.4721 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3603 0.4102 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9455 -1.7768 0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8296 -0.8375 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2437 -1.1574 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2901 -3.6048 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1407 -0.8377 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9277 -1.4344 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0962 -1.7642 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1891 -1.5198 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9743 1.0444 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8582 0.1589 -2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8416 0.6722 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6437 -0.4424 2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4771 -3.1797 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1743 -2.3404 -2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9611 -2.9373 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3510 -3.5328 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0393 -1.8826 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8091 -0.1512 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7484 -0.3474 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1962 4.3276 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1665 3.8056 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2577 3.5600 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0736 -0.6359 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8274 3.2615 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1800 2.7316 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9159 -2.2220 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0534 1.1439 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2680 -2.7597 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4873 -2.6177 0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 49 1 0 0 0 0
2 30 1 0 0 0 0
2 56 1 0 0 0 0
3 30 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 31 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 32 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 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 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 46 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 47 1 0 0 0 0
19 48 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 50 1 0 0 0 0
22 24 2 0 0 0 0
22 51 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
28 55 1 0 0 0 0
29 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylic acid
4.2 InChl
InChI=1S/C27H26O3/c28-25-6-5-22(20-1-2-21-11-23(26(29)30)4-3-19(21)10-20)12-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)
4.3 InChlKey
LDGIHZJOIQSHPB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=CC6=C(C=C5)C=C(C=C6)C(=O)O)O
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
