3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
3.5720 2.7972 -0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9654 0.0881 0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1992 -2.0421 -0.0522 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2843 -0.0422 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0108 -2.4976 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3865 -0.8582 -1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3572 -0.7501 1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8168 -1.5296 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1873 0.1045 -1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1579 0.2130 1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8763 -2.3045 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8471 -2.1968 1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2173 -0.5567 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1217 0.8899 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3153 2.2710 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8263 0.3695 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2720 1.2280 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2170 3.1294 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0768 2.6078 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6141 0.6874 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6582 1.4225 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8637 -0.5686 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9522 0.9014 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1576 -1.0895 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2018 -0.3546 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5510 -0.8977 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6834 -0.1748 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9983 -0.8465 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6470 -3.5307 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0082 -0.7263 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9581 -0.5416 2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2208 -1.7931 -0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2052 -1.7179 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5810 1.1185 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5994 -0.0977 -2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 0.0887 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5498 1.2338 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7236 -3.0009 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2933 -2.5368 -2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2433 -2.3518 2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6939 -2.8914 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0908 -1.2192 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5990 0.4709 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6348 -0.6907 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3552 4.2060 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9001 3.3133 -0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5102 3.7669 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5052 2.3886 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0919 -1.1632 -1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7289 1.4969 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3351 -2.0662 -1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6218 -1.9749 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6835 0.9033 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8630 -0.3077 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 47 1 0 0 0 0
2 28 1 0 0 0 0
2 54 1 0 0 0 0
3 28 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 29 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 30 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 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 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 44 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 45 1 0 0 0 0
19 46 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 48 1 0 0 0 0
22 24 2 0 0 0 0
22 49 1 0 0 0 0
23 25 2 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid
4.2 InChl
InChI=1S/C25H26O3/c26-23-7-6-21(20-4-1-16(2-5-20)3-8-24(27)28)12-22(23)25-13-17-9-18(14-25)11-19(10-17)15-25/h1-8,12,17-19,26H,9-11,13-15H2,(H,27,28)/b8-3+
4.3 InChlKey
QAWBIEIZDDIEMW-FPYGCLRLSA-N
4.4 Canonical SMILES
C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=CC=C(C=C5)C=CC(=O)O)O
4.5 lsomeric SMILES
C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=CC=C(C=C5)/C=C/C(=O)O)O
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
