3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
0.3053 2.4631 -0.4379 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8833 0.8891 1.5638 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5050 -0.1796 0.6014 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5272 2.7072 0.0865 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3149 -1.3714 -0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4236 0.2337 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5384 1.3706 -0.8391 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0357 -1.0920 -1.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4319 -2.1967 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6627 0.6130 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5169 1.1287 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5632 0.3733 1.4169 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8582 0.9912 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9069 -2.1134 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6373 -1.1734 1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5887 2.0271 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2877 -1.7356 0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9491 -0.1239 -0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6939 1.2241 -1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8551 -2.3812 -1.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6988 -0.8378 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1617 -0.8162 2.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0027 1.6419 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7069 -0.9142 -2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9051 -1.4903 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1904 -2.1756 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2508 -3.1757 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0421 0.9233 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0223 0.6405 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4252 -1.4542 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9515 -1.5960 2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5197 -1.6034 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6488 0.3886 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8132 -1.1465 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3871 2.0535 -0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2823 0.3340 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1048 1.4735 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8758 -1.5434 -2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8777 -2.5712 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5415 -3.2779 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2816 0.4592 2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4300 -1.3226 2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3059 0.2166 2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1165 -1.3437 2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 41 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 16 2 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 14 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
11 13 2 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 19 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(6E,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
4.2 InChl
InChI=1S/C17H22O5/c1-10-4-6-13-14(9-21-12(3)18)17(20)22-16(13)8-11(2)15(19)7-5-10/h5,8,15-16,19H,4,6-7,9H2,1-3H3/b10-5+,11-8+/t15-,16+/m0/s1
4.3 InChlKey
DSMOADJYFRMMKC-JBYUELLOSA-N
4.4 Canonical SMILES
CC1=CCC(C(=CC2C(=C(C(=O)O2)COC(=O)C)CC1)C)O
4.5 lsomeric SMILES
C/C/1=C\C[C@@H](/C(=C/[C@@H]2C(=C(C(=O)O2)COC(=O)C)CC1)/C)O
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
