3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-2.8416 -1.3278 0.8719 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2949 2.6007 -0.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8727 -0.3526 1.3399 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4724 0.3901 -0.7339 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8930 0.3086 -0.5596 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8390 -1.1597 -0.1544 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5186 -1.6838 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7208 -1.4001 -0.4656 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9741 1.2479 0.2443 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2254 0.0297 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3463 0.5538 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5026 1.1107 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7051 0.1891 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5444 -1.8519 -1.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8223 -0.3935 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5110 0.0367 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1720 1.4098 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0010 0.1944 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8919 0.0978 1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6801 0.4212 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1506 -1.7935 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6198 -2.7713 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3608 -1.3131 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5056 -2.0376 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1582 1.1543 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0570 2.0459 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0418 -0.5316 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9010 1.1750 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1448 -1.2051 -2.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1561 -2.8754 -1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4980 -1.8457 -2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 0.7960 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3530 -0.9528 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8767 3.1889 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8074 2.0728 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2237 1.4715 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6326 0.8877 2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9365 0.2204 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7710 -0.8831 2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 34 1 0 0 0 0
3 15 2 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
11 17 2 0 0 0 0
12 26 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 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
4-hydroxy-7-methyl-3-methylidene-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
4.2 InChl
InChI=1S/C15H20O4/c1-8-6-13-14(10(3)15(18)19-13)12(17)7-11(8)5-4-9(2)16/h7-8,12-14,17H,3-6H2,1-2H3
4.3 InChlKey
ZKFQTXFRYQAIAT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC2C(C(C=C1CCC(=O)C)O)C(=C)C(=O)O2
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
