3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
2.7879 -0.3519 1.5279 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2661 1.1110 -0.3055 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9135 -0.3516 -0.7159 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5808 0.1315 -0.4901 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4370 -0.8268 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0595 2.0496 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2646 1.5454 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6765 1.1688 1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0181 -1.3139 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8991 -0.3625 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7915 0.1819 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4378 1.6363 -1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4620 -1.2486 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0438 0.5745 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2003 -1.7900 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5884 -2.1537 -1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8112 -0.3709 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6741 0.1613 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3708 -0.9484 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6297 -1.8229 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0692 2.1801 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 3.0488 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0358 2.2542 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2328 1.5886 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0014 2.1837 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8136 0.9522 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7341 0.4966 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9605 0.2092 2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1668 1.6422 -2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7010 2.6630 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3415 1.0274 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3404 -1.8816 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6658 -1.6454 1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0913 0.7435 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9821 1.5390 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0061 0.1504 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1377 -1.8942 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5418 -2.5247 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2126 -2.0831 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2713 -2.1869 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3839 -2.8279 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6269 -0.6770 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 42 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 19 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 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 16 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2R,4aS,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol
4.2 InChl
InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15+/m1/s1
4.3 InChlKey
BOPIMTNSYWYZOC-IPYPFGDCSA-N
4.4 Canonical SMILES
C[C@@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(C)(C)O
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
