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
2.5537 -0.3495 -0.6448 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0312 0.6981 0.7889 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0626 0.2752 0.3345 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1787 -0.4994 -0.1957 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3662 -0.5965 0.3145 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1780 1.6359 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4629 0.3399 -0.0316 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0955 2.4908 -0.2760 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3254 1.6994 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1899 -1.9039 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1770 -1.8850 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0138 -2.7357 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6086 0.1130 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2803 3.0709 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0935 -2.3604 1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3715 0.8446 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0152 0.0945 -1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7840 -0.0712 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8235 -0.8608 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8835 0.4961 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0653 -0.6596 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5403 -0.9172 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3844 1.4640 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0128 2.2223 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6534 0.4875 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0196 3.3450 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2337 2.2960 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2696 1.5388 -1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9926 -1.7047 -1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0993 -2.5176 -0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7193 -3.4610 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3525 -3.3058 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4241 2.2969 1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5932 3.6651 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1538 3.7312 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9465 -1.7782 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0040 -3.3614 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7664 0.1362 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7287 1.5589 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2191 1.4028 0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9217 0.6157 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4781 -0.3973 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6296 -1.9298 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8103 -0.6376 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8203 -0.5830 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 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 20 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 21 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 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 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 17 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
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
[(1S,3R,4aS,5S,8aR)-3-methyl-8-methylidene-5-prop-1-en-2-yl-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalen-1-yl] acetate
4.2 InChl
InChI=1S/C17H26O2/c1-10(2)14-7-6-12(4)17-15(14)8-11(3)9-16(17)19-13(5)18/h11,14-17H,1,4,6-9H2,2-3,5H3/t11-,14-,15+,16+,17+/m1/s1
4.3 InChlKey
NSMRXONVIBZYEI-AXMLXZGRSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@H]2[C@H](CCC(=C)[C@@H]2[C@H](C1)OC(=O)C)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
