3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-2.9343 0.3235 0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8622 -1.0376 -0.3520 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1838 3.1886 -0.6511 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6940 -0.1939 0.6738 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8074 -0.6448 0.6384 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6629 -1.2961 0.0954 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8116 0.4518 1.0449 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4629 -1.2381 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8543 1.1074 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3419 1.8999 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0731 -0.7375 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0917 0.0913 2.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2222 2.1440 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0338 0.4377 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8912 1.3755 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7839 -2.5572 0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1622 -0.5596 -1.9702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2963 -2.7548 -0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9131 -1.4156 1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2859 -1.6168 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1923 0.2535 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9912 2.2412 1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1793 2.5513 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7167 -1.5208 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5508 -0.4250 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9288 -0.7868 2.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1441 0.3786 2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5168 0.9011 2.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9597 0.0605 -2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9783 0.9895 -1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9420 2.3098 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8067 -2.9627 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3212 -3.3401 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3446 -2.3669 1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1240 -0.6889 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8001 -0.9784 -2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3928 0.5097 -1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5480 -3.2650 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9911 -3.1513 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2886 -3.0498 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 15 2 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,9R,9aR,9bS)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one
4.2 InChl
InChI=1S/C15H22O3/c1-9-6-5-7-10-11(16)8-12-13(15(9,10)4)14(2,3)18-17-12/h7,9,12-13H,5-6,8H2,1-4H3/t9-,12-,13+,15+/m1/s1
4.3 InChlKey
KXGHHSIMRWPVQM-JWFUOXDNSA-N
4.4 Canonical SMILES
CC1CCC=C2C1(C3C(CC2=O)OOC3(C)C)C
4.5 lsomeric SMILES
C[C@@H]1CCC=C2[C@]1([C@H]3[C@@H](CC2=O)OOC3(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
