3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 1 0 0 0 0 0999 V2000
2.7312 0.7660 0.1055 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3644 -0.0508 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3756 -0.2604 1.0401 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5625 1.2547 -0.3953 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3909 1.2944 1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9952 -0.8359 0.6443 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7133 0.9869 -1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6550 0.0118 -0.4693 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7991 0.1990 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4393 -1.0699 -1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8372 -2.2957 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7967 -0.7721 1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1418 2.0840 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5346 1.7552 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2030 1.7459 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6305 -0.8216 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4633 0.6142 -2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2237 1.9439 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1403 -0.6377 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2699 -0.7404 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9096 0.8883 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4025 0.6095 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1777 -0.7612 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5190 -1.2091 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7630 -2.0471 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0268 -2.7984 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7052 -2.4481 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7619 -2.8333 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1977 1.2132 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 29 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol
4.2 InChl
InChI=1S/C10H18O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-9,11H,4-5H2,1-3H3/t6-,7+,8-,9-/m1/s1
4.3 InChlKey
REPVLJRCJUVQFA-BZNPZCIMSA-N
4.4 Canonical SMILES
CC1C2CC(C2(C)C)CC1O
4.5 lsomeric SMILES
C[C@@H]1[C@H]2C[C@H](C2(C)C)C[C@H]1O
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
