3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 38 0 0 0 0 0 0 0999 V2000
-1.0394 0.2796 0.4786 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4729 0.2959 -1.3282 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6206 -0.6215 -0.5083 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9263 -1.8885 0.3119 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8673 -0.0477 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1479 -0.1207 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5935 0.0388 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4255 -0.1329 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3503 0.1327 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6722 -0.1331 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0743 0.1777 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9456 -0.1066 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2716 0.3309 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3403 0.4163 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7156 0.4967 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4042 -0.7920 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2857 1.6742 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8146 -0.9292 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9210 0.8286 1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1751 0.7394 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1171 -1.0198 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5239 -0.8452 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6460 0.9157 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4295 -1.0170 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4403 0.7479 1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3056 -0.7225 1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4035 1.0250 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6751 -1.0247 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6593 0.7401 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0922 1.0463 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0157 -0.7354 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9886 0.7917 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8240 -0.1090 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0057 -0.9827 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2558 -0.4534 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1432 1.3114 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7651 2.6058 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2692 1.7620 -0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0651 -1.4770 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 16 1 0 0 0 0
3 39 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 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 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methylidene-4-octoxy-4-oxobutanoic acid
4.2 InChl
InChI=1S/C13H22O4/c1-3-4-5-6-7-8-9-17-12(14)10-11(2)13(15)16/h2-10H2,1H3,(H,15,16)
4.3 InChlKey
KBASUIDPDITQHT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCOC(=O)CC(=C)C(=O)O
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
