3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-1.3697 -2.7904 -0.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7773 1.5522 1.8053 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1741 0.9994 -0.4986 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9004 -0.5079 -0.7729 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3218 1.4773 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6093 -0.7896 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6814 1.2338 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5260 -1.4293 0.3010 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4636 -0.2872 0.2406 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1784 1.1923 0.5573 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2736 0.3032 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0146 -1.1528 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8245 1.8494 -1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9165 -0.5215 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4584 0.2018 -1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6826 -1.3308 0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3679 -0.7783 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4669 2.5551 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6706 1.0148 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9208 -0.3243 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7765 -1.8652 -1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2509 1.0944 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8494 2.2737 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0116 -1.3126 1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2047 -0.8738 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5909 1.8615 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3540 0.4749 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8588 0.5310 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4145 -1.8015 1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5629 -1.4255 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4063 1.5260 -2.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2315 1.7882 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0518 2.9076 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7508 -3.3478 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6077 2.4986 1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9888 -0.1296 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3549 1.2857 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5319 0.0098 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7290 -1.4936 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2831 -1.8505 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 34 1 0 0 0 0
2 10 1 0 0 0 0
2 35 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 17 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 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
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4a-methyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1,6-diol
4.2 InChl
InChI=1S/C14H24O2/c1-9(2)10-7-11-12(15)5-4-6-14(11,3)8-13(10)16/h10-13,15-16H,1,4-8H2,2-3H3
4.3 InChlKey
BDXMGDXQTJKGNW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)C1CC2C(CCCC2(CC1O)C)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
