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
-0.5149 2.0210 0.2113 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5097 -0.2079 -0.3407 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6944 0.6647 -0.2082 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1917 0.2848 -1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7593 -0.1188 0.5176 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1987 -1.5410 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8667 0.3402 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3330 -1.5914 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1536 0.1514 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0927 0.5756 1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9790 -0.5786 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2772 1.0578 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7629 -0.4217 -2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7254 0.1463 1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6072 -1.6428 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5796 -2.3699 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9849 1.3124 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7371 -2.0166 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6826 -2.2161 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2546 2.5751 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4186 1.2067 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2249 -0.0808 -1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8975 -0.4517 0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1866 -0.3616 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0224 1.1346 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2800 1.1535 1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9842 -1.5504 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9624 -0.1188 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8419 -0.7592 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 20 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 10 1 0 0 0 0
7 11 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 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 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
11 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-1-ol
4.2 InChl
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(9,11)6-9/h7-8,11H,4-6H2,1-3H3
4.3 InChlKey
IKXCCPWTSIENLL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC2(C1(C2)O)C(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
