3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-2.3538 -2.4952 -0.2929 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7511 1.1915 -0.3283 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5222 1.5781 1.6220 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4846 -0.2024 -0.9034 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0768 1.1280 -0.1041 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0781 -0.4437 -0.0975 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4764 -1.1046 0.0641 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3507 1.6114 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1031 1.6219 -1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0222 -1.0266 0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4845 1.0190 0.3155 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4570 -0.5083 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4966 1.0154 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3428 -0.4553 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4227 1.7697 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0675 -1.0803 1.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4416 -1.0792 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3635 -0.0220 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7691 -2.5174 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7614 -0.7402 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3989 2.7081 -0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5216 1.3420 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7478 1.3663 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1786 2.7162 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0292 -2.1185 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1674 -0.7906 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4684 -0.9009 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1806 -0.8591 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9681 1.3863 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1372 1.3488 -1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9286 1.2761 2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4920 1.7689 1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1236 2.8247 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9804 -1.6872 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3325 -0.0826 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3799 -1.5301 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2386 -2.8974 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3228 2.5264 1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9693 -2.7709 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9573 -3.1609 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6600 -2.7585 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 37 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 11 1 0 0 0 0
3 38 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 17 2 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,5R,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C15H22O4/c1-9-10-7-11-13(2,5-4-6-14(11,3)17)8-15(10,18)19-12(9)16/h11,17-18H,4-8H2,1-3H3/t11-,13-,14-,15+/m1/s1
4.3 InChlKey
VMMYFJSUBISYEJ-NGFQHRJXSA-N
4.4 Canonical SMILES
CC1=C2CC3C(CCCC3(C)O)(CC2(OC1=O)O)C
4.5 lsomeric SMILES
CC1=C2C[C@@H]3[C@](CCC[C@@]3(C)O)(C[C@@]2(OC1=O)O)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
