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
-1.0269 -0.7531 -1.6083 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4724 -1.1197 -1.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0354 -0.1067 -0.0948 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5422 1.0393 0.0137 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1032 -0.4527 -0.1994 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4812 2.0003 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3132 -0.6946 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9000 1.2835 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 0.2780 -0.1937 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9328 1.7432 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2043 -1.3745 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9980 0.3115 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7118 1.3872 1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5602 -1.1528 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6977 0.0591 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0477 -2.3127 1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8686 -0.3747 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8882 0.2395 1.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7545 3.0415 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4678 1.9231 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6338 -1.7170 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2834 -0.6300 1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7709 1.1858 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2413 2.3119 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4586 0.0852 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6334 2.3854 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9838 2.0788 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8841 0.4521 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3128 0.5546 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4547 0.7573 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7817 1.2751 2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0383 2.4269 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5123 -1.4706 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3322 -1.7732 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4639 -0.1011 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0961 -2.4991 1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8816 -2.9289 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0848 0.5558 2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8537 0.0735 2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2319 -1.4161 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 35 1 0 0 0 0
2 17 1 0 0 0 0
2 40 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 16 2 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2R,4aR,8aR)-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
4.2 InChl
InChI=1S/C15H22O3/c1-10-5-4-7-14(3)8-6-12(9-15(10,14)18)11(2)13(16)17/h12,18H,1-2,4-9H2,3H3,(H,16,17)/t12-,14-,15-/m1/s1
4.3 InChlKey
UEQIFFFWXPAQCB-BPLDGKMQSA-N
4.4 Canonical SMILES
CC12CCCC(=C)C1(CC(CC2)C(=C)C(=O)O)O
4.5 lsomeric SMILES
C[C@]12CCCC(=C)[C@@]1(C[C@@H](CC2)C(=C)C(=O)O)O
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
