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
-2.5806 -0.3364 -0.1935 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1716 -0.6919 0.3214 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1070 -0.0345 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4251 1.3596 -0.3061 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2656 -0.3099 -0.7211 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4204 0.1536 1.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8687 1.1229 -1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0181 1.5703 1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1078 -2.1805 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5325 -0.5519 -1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3682 -0.1013 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0353 2.1787 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2515 -0.9705 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2008 -0.1795 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4585 0.1188 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6465 1.8618 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6577 1.1760 -2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8514 2.2753 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 1.9535 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6984 -2.4169 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0446 -2.5364 1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0676 -2.7545 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3314 0.0764 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9179 -1.5754 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7349 -0.5679 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1552 0.5421 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2155 0.2121 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7608 -1.1239 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7645 -1.2482 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 29 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 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
1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
4.2 InChl
InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3
4.3 InChlKey
DTGKSKDOIYIVQL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C2CCC1(C(C2)O)C)C
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
