3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
2.6114 -1.1707 0.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5698 -0.0769 -0.1051 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0915 3.1212 0.1219 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5538 1.8742 -1.7386 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0223 0.5954 0.0148 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1975 -0.8724 0.4164 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3388 1.4505 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4292 1.0179 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0951 1.0404 1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5023 -1.8134 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6560 -2.4725 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3565 -0.0957 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4809 -2.3811 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0328 0.8309 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7826 -1.5778 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7320 -0.2774 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8689 2.2080 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2115 -3.3761 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2605 1.9753 -0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4537 0.6842 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9040 -1.0490 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3293 2.4981 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9484 1.4386 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5082 1.8054 2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0440 0.1433 2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0034 -1.9442 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8981 -1.9838 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7353 -3.3999 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1978 -1.3923 1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5236 -2.2160 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3944 -0.2668 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1752 3.0195 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9226 2.4052 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3288 -4.3935 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5595 -3.4312 -2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1888 -3.0172 -1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2322 3.9132 -0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 19 1 0 0 0 0
3 37 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 17 2 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 2 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6E,10Z)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
4.2 InChl
InChI=1S/C15H18O4/c1-9-4-3-5-11(14(16)17)6-7-12-10(2)15(18)19-13(12)8-9/h5,8,12-13H,2-4,6-7H2,1H3,(H,16,17)/b9-8-,11-5+
4.3 InChlKey
KZWCOWFKXMTBRH-IMDCMVKOSA-N
4.4 Canonical SMILES
CC1=CC2C(CCC(=CCC1)C(=O)O)C(=C)C(=O)O2
4.5 lsomeric SMILES
C/C/1=C/C2C(CC/C(=C\CC1)/C(=O)O)C(=C)C(=O)O2
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
