3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
0.9372 -2.7324 -0.1897 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9785 1.3466 -1.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2202 0.7734 -0.0265 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7835 -0.3625 0.3644 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2780 -0.1228 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2909 2.1390 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6275 0.4568 0.6246 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6088 1.3942 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7841 2.1984 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3683 0.8972 -1.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2277 -1.7508 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0894 -0.9726 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6511 -0.7230 -1.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2162 -0.7786 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7043 1.4929 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2376 -1.9623 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5518 -1.2934 0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7946 -0.3689 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2349 2.3968 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0498 2.9481 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5100 0.5351 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4369 1.7988 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6752 1.5597 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1117 3.2447 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9587 1.8284 1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8434 0.0224 -2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9170 1.7953 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5960 1.0295 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6099 -0.3211 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7806 -1.8088 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9109 -0.5204 -2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0766 -0.3395 1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0378 -1.8553 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2693 -0.6441 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3658 2.5164 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6291 1.3493 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5833 -2.9777 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9089 -0.9421 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7433 -2.3717 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1532 -0.8328 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6576 2.0032 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 15 1 0 0 0 0
2 41 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 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
10 28 1 0 0 0 0
11 16 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,4aR,8aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
4.2 InChl
InChI=1S/C15H24O2/c1-10-8-12(17)13-14(2,3)6-5-7-15(13,4)11(10)9-16/h8,11,13,16H,5-7,9H2,1-4H3/t11-,13-,15+/m0/s1
4.3 InChlKey
CDVMOSRXPDTXBF-CORIIIEPSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2C(CCCC2(C1CO)C)(C)C
4.5 lsomeric SMILES
CC1=CC(=O)[C@@H]2[C@@]([C@H]1CO)(CCCC2(C)C)C
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
