3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
3.9641 0.5760 0.8819 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6944 -1.1460 0.5396 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6980 -0.8614 -0.7456 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8980 -1.6142 0.7863 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3757 1.1733 -0.8889 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1823 0.4196 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2646 -0.0254 1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6931 0.5853 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1225 -1.0547 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0767 -1.8052 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3319 2.6485 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6561 -0.3359 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6076 0.0804 -1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4247 -1.2896 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2132 0.9845 1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1359 -1.2941 1.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7308 -0.2881 -0.1040 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3698 -0.7816 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9386 1.1619 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6927 -1.4104 -2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3808 1.5269 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3363 0.5887 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0114 -0.8117 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6907 2.9734 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2803 1.1239 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2588 0.9245 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2183 0.4805 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1065 -1.1234 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0307 -1.5718 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0009 -2.8664 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0096 -1.7665 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3707 2.7794 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1717 3.2009 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4079 3.1162 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6013 -0.0107 -2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2219 0.5735 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2851 1.8914 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8499 1.2984 2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4431 -2.0027 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1013 -1.7966 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7306 -1.0700 2.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9122 -0.3684 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1328 -0.7339 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2927 1.8114 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6778 1.3186 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4580 -0.4700 -2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7236 -1.6982 -2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0694 -2.1960 -2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3853 0.8370 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3282 3.5805 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7662 3.1528 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2062 3.3204 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 12 2 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
13 35 1 0 0 0 0
14 18 2 3 0 0 0
14 20 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[6-(5,5-dimethyl-4-oxofuran-2-yl)-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C20H28O4/c1-13(9-16-10-14(2)11-19(22)23-16)7-6-8-15(3)17-12-18(21)20(4,5)24-17/h9,11-12,15-16H,6-8,10H2,1-5H3
4.3 InChlKey
AVYLUTSPDMUJIF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC(C1)C=C(C)CCCC(C)C2=CC(=O)C(O2)(C)C
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
