3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 43 0 0 0 0 0 0 0999 V2000
-0.6902 -2.0590 -0.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4882 2.0884 0.3701 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8727 -2.9585 1.3958 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6133 3.0678 -1.3918 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9128 -0.2859 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8781 0.5198 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0192 -1.7908 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8432 2.0257 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6924 -2.0973 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8916 1.9646 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5341 -2.5058 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7627 2.4516 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8245 -2.3565 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5983 2.4624 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0334 -2.5577 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2601 2.3335 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1832 -2.1855 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3831 1.8832 1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7788 0.0292 -1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0219 -0.0694 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7714 0.2856 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0131 0.2206 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9175 -2.0114 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1172 -2.3295 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7153 2.3303 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8891 2.5727 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5374 -2.5203 -1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6866 -1.0087 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7669 2.3962 1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8124 0.8788 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6461 -2.0466 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5061 -3.5964 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8421 1.9869 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8087 3.5417 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1985 -2.1028 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0255 -3.6447 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3927 1.8695 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3258 3.4186 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2385 -1.1009 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1340 -2.5225 -0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0650 -2.6522 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3649 0.7972 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3541 2.1555 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2981 2.3559 2.0137 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 12 1 0 0 0 0
2 14 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 13 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 14 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dibutyl hexanedioate
4.2 InChl
InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3
4.3 InChlKey
XTJFFFGAUHQWII-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOC(=O)CCCCC(=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
