3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-2.6734 0.7938 0.4899 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0434 0.8321 -1.3697 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3054 0.0960 0.3051 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5865 -0.9757 -0.4020 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1807 1.5113 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7791 -0.0953 -0.1762 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0877 -0.7535 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5311 0.6577 -0.5397 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6754 1.7396 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0531 -2.3755 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3008 -1.5223 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2356 -0.0160 1.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3781 -2.5766 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9846 0.8689 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7404 -3.3722 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3750 0.7879 1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8835 1.1160 -1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7694 1.1781 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6128 2.1058 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4700 -0.8338 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0247 1.6683 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3865 2.2825 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7902 0.1083 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2887 -0.9383 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6765 -1.4909 -0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3743 0.7415 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9486 2.7256 -0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8478 1.7902 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3010 -1.6276 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4407 -1.7145 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5978 -0.9823 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8439 0.7599 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7825 0.1000 2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4209 -2.5132 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7469 -3.5734 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7657 -3.2555 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2858 -4.3441 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8789 1.5529 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1647 -0.1958 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4522 0.9514 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9326 1.2674 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5929 1.1730 -2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9563 1.5932 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4871 2.4118 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0371 2.9979 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 18 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 20 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 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
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,4aS,6R,8aR)-8a-methyl-4-methylidene-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] acetate
4.2 InChl
InChI=1S/C17H26O2/c1-11(2)14-8-9-17(5)15(10-14)12(3)6-7-16(17)19-13(4)18/h14-16H,1,3,6-10H2,2,4-5H3/t14-,15+,16-,17-/m1/s1
4.3 InChlKey
VELHFMDJABJCKQ-YYIAUSFCSA-N
4.4 Canonical SMILES
CC(=C)[C@@H]1CC[C@]2([C@@H](CCC(=C)[C@@H]2C1)OC(=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
