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
-3.7511 -0.3520 -1.4368 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3413 0.7480 -0.1667 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2128 -0.1398 0.4322 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1082 2.2339 0.1948 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1654 0.3182 -0.1113 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2630 2.6860 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3960 1.8074 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7044 0.2085 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4911 -1.6096 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9240 -1.2242 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1899 3.1631 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7061 -2.1031 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3138 -0.4582 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9296 -3.5676 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1607 -1.2389 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5573 -0.4716 1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3068 0.6637 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2224 -0.0016 1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1105 2.3381 1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1557 0.1896 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4541 3.7245 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2650 2.6669 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4911 1.9890 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3375 2.1407 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7638 0.2339 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5271 0.8245 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3362 -2.3060 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7520 -1.6646 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2370 -1.1945 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9304 4.2126 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1550 2.9885 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3157 3.0241 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3390 -3.7288 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0032 -4.1462 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6363 -3.9692 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5466 -1.9662 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9646 -1.7820 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3843 -1.0428 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9462 0.0750 2.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2730 -0.8947 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 40 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 2 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1S,4S,4aR,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-en-1-ol
4.2 InChl
InChI=1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8,11,13-16H,3-7,9H2,1-2H3/t11-,13+,14+,15-/m0/s1
4.3 InChlKey
CZSSHKCZSDDOAH-MYPMTAMASA-N
4.4 Canonical SMILES
C[C@H]1CC[C@@H]([C@@H]2[C@@H]1CCC(=C2)C)C(=C)CO
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
