3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-3.9994 0.2913 -0.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1818 2.3848 0.2181 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1535 -0.7227 -0.2371 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1416 0.6955 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6539 -0.7450 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9816 1.5166 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3443 -1.8624 0.4195 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7562 0.6742 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0764 -1.9940 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4497 0.9634 0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3514 0.9989 -1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4806 1.1645 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9808 -0.8044 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0439 -3.2229 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7152 0.4830 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4301 -1.0099 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0119 1.1890 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0541 -0.7904 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7972 -1.0342 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2025 -1.4632 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9121 2.5092 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0923 1.6388 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2514 -1.6616 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5800 -2.8113 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0039 -2.3143 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7566 2.0098 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2588 0.3323 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3480 0.7553 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4367 0.8691 -2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6839 2.0334 -1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1158 0.3408 -2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5770 2.1967 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 -3.4522 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4262 -4.0280 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9967 -3.2476 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6334 -1.3915 -1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8823 -1.6700 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 23 1 0 0 0 0
8 12 2 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,5aS)-5,7,7-trimethyl-3,4,5,5a,6,8-hexahydroazuleno[5,6-c]furan-1-one
4.2 InChl
InChI=1S/C15H20O2/c1-9-4-11-8-17-14(16)12(11)5-10-6-15(2,3)7-13(9)10/h5,9,13H,4,6-8H2,1-3H3/t9-,13+/m1/s1
4.3 InChlKey
ILAONLFRMRRNAF-RNCFNFMXSA-N
4.4 Canonical SMILES
C[C@@H]1CC2=C(C=C3[C@H]1CC(C3)(C)C)C(=O)OC2
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
