3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-1.5411 -0.3805 -1.6036 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5890 -1.3970 -0.5870 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 -0.5407 0.3539 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9080 0.5117 -0.3721 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4573 0.3368 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5183 -0.2829 -0.1648 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4889 -1.9600 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8427 -1.1361 -0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9803 -2.1660 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0117 -0.4134 1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3807 1.9167 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2183 1.2048 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9789 0.7665 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9464 1.1621 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5259 -1.3398 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9121 2.1859 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1863 1.5321 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7746 0.3308 -1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2986 -2.1579 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0525 -2.7282 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8960 -1.3097 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7580 -1.3262 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1898 -2.1525 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2651 -3.1676 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1567 0.6146 2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9098 -0.7744 2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8051 -1.0203 2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0652 2.7552 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1053 2.2757 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8642 1.0096 -2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2931 0.9872 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6202 1.7625 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0753 0.8074 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7061 0.0740 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0930 -2.3414 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9052 -1.1296 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2081 3.2239 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4526 -0.2220 -1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0074 0.8326 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4274 2.5692 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2199 -2.0618 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 38 1 0 0 0 0
2 15 1 0 0 0 0
2 41 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 9 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
10 27 1 0 0 0 0
11 16 2 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydronaphthalen-1-ol
4.2 InChl
InChI=1S/C15H24O2/c1-11-6-7-12-13(2,3)8-5-9-14(12,4)15(11,17)10-16/h6-7,12,16-17H,1,5,8-10H2,2-4H3/t12-,14-,15+/m0/s1
4.3 InChlKey
XNIDYKVHDSECQN-AEGPPILISA-N
4.4 Canonical SMILES
CC1(CCCC2(C1C=CC(=C)C2(CO)O)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1C=CC(=C)[C@@]2(CO)O)(C)C
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
