3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 51 0 0 0 0 0 0 0999 V2000
-7.0889 1.9797 0.0692 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.9470 -2.9146 -0.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9801 -0.0620 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9779 2.2959 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1348 0.3980 1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1457 0.5249 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6825 1.4678 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8347 -0.4245 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8457 -0.2973 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7903 1.8924 1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8011 2.0185 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9526 0.1212 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7199 -0.8578 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7573 -2.2515 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5090 -0.1963 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6970 -0.9263 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4307 -2.9814 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6578 -2.3187 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9700 -0.2395 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0828 -0.8585 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0848 1.0411 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3106 -0.1971 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3126 1.7026 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4256 1.0835 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7324 3.3627 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7192 0.1156 2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7380 0.3325 -2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1065 1.7152 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1092 1.8040 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1105 -1.4831 1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2544 -0.2411 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2733 -0.0226 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1222 -1.3479 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7102 2.4874 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2185 2.1056 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2370 2.3225 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7212 2.6158 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8952 0.6815 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2165 -0.9423 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5799 0.8779 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4143 -4.0663 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5555 -2.9274 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7766 -3.8709 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0344 -1.8413 1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2572 1.5503 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1668 -0.6904 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3877 2.6970 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 14 1 0 0 0 0
2 43 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 25 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1-adamantyl)-4-(4-bromophenyl)phenol
4.2 InChl
InChI=1S/C22H23BrO/c23-19-4-1-17(2-5-19)18-3-6-21(24)20(10-18)22-11-14-7-15(12-22)9-16(8-14)13-22/h1-6,10,14-16,24H,7-9,11-13H2
4.3 InChlKey
AHEASPYYWCOKMO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=CC=C(C=C5)Br)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
