3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 0 0 0 0 0 0999 V2000
-3.0014 0.1949 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0016 -0.1954 -0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8074 -1.7782 -0.0906 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8053 1.7755 -0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3915 0.4310 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3923 -0.4295 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7335 -0.2942 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7340 0.2970 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2255 -0.5464 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2253 0.5468 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6654 0.3723 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6653 -0.3760 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8934 0.6848 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8950 -0.6802 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8605 -0.5562 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8597 0.5539 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2838 1.0819 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3446 1.0945 -0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2902 -1.0710 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3406 -1.1022 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7669 -0.9668 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8505 -0.9132 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7721 0.9789 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8452 0.9065 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2401 -1.1914 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2891 -1.1679 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2447 1.2012 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2831 1.1586 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7260 0.9802 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7305 1.0396 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7123 -1.0034 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7444 -1.0243 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9080 1.3542 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8446 0.1440 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8236 1.2957 1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9049 -1.3589 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8460 -0.1386 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8311 -1.2813 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dibutyl butanedioate
4.2 InChl
InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3
4.3 InChlKey
YUXIBTJKHLUKBD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOC(=O)CCC(=O)OCCCC
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
