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
-0.4596 -2.8936 0.7832 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3391 1.7075 1.6853 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9871 0.7332 -0.6894 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9395 -0.5805 0.3087 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6223 0.7695 -0.3660 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0802 0.4492 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3309 -0.8964 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9715 1.5214 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0933 -1.7295 0.1381 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5187 1.5832 0.2750 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4287 -1.4380 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8484 0.6091 1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0720 0.5497 -1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8527 0.9822 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3408 -2.1510 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2547 -0.3623 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9478 1.5980 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5614 -0.4517 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0740 -0.4255 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3796 0.5978 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2511 -1.2535 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8437 -1.6738 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0162 2.2164 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0695 2.1308 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4895 2.5990 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0221 -2.3619 0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2277 -1.1821 1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6098 -0.1713 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1810 0.5455 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3564 1.5791 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5945 1.5126 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5620 0.4587 -2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8255 -0.2438 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5591 -2.5789 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6864 -1.3252 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0964 -2.9449 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1695 -3.6279 0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0362 2.2973 2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1342 2.5978 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2871 -1.2521 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 37 1 0 0 0 0
2 10 1 0 0 0 0
2 38 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
17 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
(5R,5aR,8aR,9R)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol
4.2 InChl
InChI=1S/C15H22O3/c1-14(2)5-10-12(6-14)15(3,17)4-9-7-18-8-11(9)13(10)16/h7-8,10,12-13,16-17H,4-6H2,1-3H3/t10-,12-,13-,15-/m1/s1
4.3 InChlKey
CJMRDWKLOVHYSM-BPGGGUHBSA-N
4.4 Canonical SMILES
C[C@]1(CC2=COC=C2[C@@H]([C@H]3[C@H]1CC(C3)(C)C)O)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
