3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
1.3258 -1.5387 0.7174 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0466 -0.6657 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0462 0.4181 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8371 -0.3153 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0740 -0.8800 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5205 1.3383 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2054 -1.5889 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6592 0.6115 -1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2060 -0.5063 1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6601 1.6958 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6592 0.4039 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0859 0.4875 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9298 -0.2954 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8988 0.8352 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 -1.2165 -1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5166 0.6594 2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8878 -1.5422 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9427 2.2509 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8190 -2.5317 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8207 -1.8545 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2804 0.3455 -2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1195 1.2799 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8210 0.0006 2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8158 -1.4137 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1199 2.4113 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2807 2.2007 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2967 0.1543 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2975 0.9124 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8194 1.4345 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5381 -2.1572 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2639 -1.2638 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4193 -0.4493 -2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8384 0.2714 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1374 -0.0436 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3907 1.5694 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8522 1.2938 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 30 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-propan-2-yladamantan-2-ol
4.2 InChl
InChI=1S/C13H22O/c1-8(2)13(14)11-4-9-3-10(6-11)7-12(13)5-9/h8-12,14H,3-7H2,1-2H3
4.3 InChlKey
ZYAFZSLKABJJJQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1(C2CC3CC(C2)CC1C3)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
