3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-2.2728 1.8179 -0.7313 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0171 2.6805 -0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2795 -1.7081 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3847 0.0876 -0.8048 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8221 -1.6138 -0.8263 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9203 -0.4185 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8586 -1.4663 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9518 -0.4385 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9087 0.6568 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7133 0.4737 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0232 -0.1579 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6458 1.3178 1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9538 -1.0238 1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2869 1.5782 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4246 -0.8300 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3746 -0.6660 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8214 -0.2897 -2.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3299 -0.6436 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1268 -2.4797 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0975 -1.4027 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9339 0.2641 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9507 -0.7677 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9376 -0.2701 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3842 1.9056 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6153 1.7140 2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8817 -0.7832 2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2158 -2.0851 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2424 1.8790 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9989 -0.1934 -2.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2079 -1.3132 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6266 0.3871 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 28 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate
4.2 InChl
InChI=1S/C12H14O5/c1-17-12(16)7-4-8(13)10(9(14)5-7)11(15)6-2-3-6/h6-7,15H,2-5H2,1H3
4.3 InChlKey
XWDLLLKZZLIHSN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1
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
