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
1.8735 0.0189 -2.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1703 -1.7904 0.2792 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8397 -0.2594 0.4538 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7041 1.0477 0.1670 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2037 -0.1156 -0.7705 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8224 1.1082 1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3134 0.0527 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1948 0.8469 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1855 0.1801 0.2028 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6668 1.2753 1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6184 -1.4901 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5089 -0.5416 1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6482 2.4261 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0810 -1.6254 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6173 0.4349 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8141 -2.5566 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6734 -0.5350 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0027 1.5234 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1467 1.9369 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9463 0.1968 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6696 -0.7783 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4432 0.9281 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4803 1.5930 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8477 1.0322 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1146 -0.7530 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2238 1.2437 2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8386 2.2761 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0184 -0.6908 2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5867 -0.6226 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6482 2.6794 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9589 3.2278 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3206 2.4591 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2941 -2.6035 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6903 -1.5726 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8327 0.0587 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2345 -2.5467 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1956 -3.4970 0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2942 2.2809 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0408 1.6948 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8524 -2.4477 0.5339 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,8aS)-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-YUELXQCFSA-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
