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
-1.0679 0.6032 1.6853 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3787 0.4608 -0.0928 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2925 2.5587 0.1087 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8412 -1.7978 0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4220 0.5955 -0.3098 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2521 -0.6318 0.2549 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8207 -0.5509 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0416 0.4333 0.2611 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0661 1.9200 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3069 0.8563 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6460 -1.9876 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5637 2.0007 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3822 0.6149 -1.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5863 -0.9362 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1849 1.2276 -0.3676 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8595 -2.0355 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3987 -0.8946 -1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4525 -1.5692 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0583 -0.8674 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0856 -0.6094 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9192 2.0380 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5651 2.7760 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3819 0.9625 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1838 0.9692 1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0193 -2.7959 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9561 -2.2161 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7632 2.0095 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9461 2.9523 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1342 -0.2519 -2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3706 0.6475 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1290 1.5114 -2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1123 1.2768 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3393 -2.9885 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0763 -1.8801 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4953 -0.9225 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1490 -0.1630 -2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2421 -2.6027 0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0767 -1.4260 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5428 -1.4583 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7399 -0.2010 2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7536 3.0746 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 40 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 41 1 0 0 0 0
4 19 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 13 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 16 1 0 0 0 0
11 25 1 0 0 0 0
11 26 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
13 31 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one
4.2 InChl
InChI=1S/C15H22O4/c1-13(2)7-4-8-14(3)10(13)6-5-9-11(16)19-12(17)15(9,14)18/h5,10,12,17-18H,4,6-8H2,1-3H3/t10-,12+,14-,15-/m0/s1
4.3 InChlKey
XLGNZQXMDVSKOV-FDEJFUCISA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CC=C3C2(C(OC3=O)O)O)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1CC=C3[C@@]2([C@@H](OC3=O)O)O)(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
