3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
2.7356 2.3139 1.1096 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8101 -1.0064 0.4588 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9554 -0.8350 1.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6313 0.2912 -0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3061 0.4846 0.3413 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6386 1.2585 0.1570 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6531 -0.9321 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6795 0.1965 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1203 1.1455 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1623 -1.0686 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2185 0.5528 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3854 -0.8064 0.5025 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8048 -1.9356 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7128 -1.9069 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8829 1.8428 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4013 1.1169 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3037 -3.2706 -0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4266 0.1298 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7455 2.4289 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1006 0.4620 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7402 0.0596 1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6884 0.4571 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2696 1.0849 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1036 2.2096 -0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5230 -1.9518 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5013 -1.1139 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1255 -1.9040 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0295 -2.8660 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1996 2.6751 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7676 1.0983 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8936 2.2618 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6255 2.6999 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0876 -4.0573 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3770 -3.2926 -1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7996 -3.5231 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7540 -1.7557 2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3014 3.0392 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8568 2.9909 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3681 2.2928 -1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 32 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 36 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 14 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,8S,8aS)-3a,8-dihydroxy-1,5,8-trimethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one
4.2 InChl
InChI=1S/C15H20O4/c1-8-7-15(18)11(9(2)13(16)19-15)6-12-10(8)4-5-14(12,3)17/h12,17-18H,4-7H2,1-3H3/t12-,14-,15-/m0/s1
4.3 InChlKey
PYMQGMDJVCWZFG-QEJZJMRPSA-N
4.4 Canonical SMILES
CC1=C2CC[C@]([C@H]2CC3=C(C(=O)O[C@]3(C1)O)C)(C)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
