3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 38 0 1 0 0 0 0 0999 V2000
-2.3675 0.2221 -0.1775 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3533 0.0476 0.2956 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5312 3.2932 -0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9585 2.3232 0.5688 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0392 2.0526 -0.8067 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7529 -1.7406 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3283 -1.3204 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7215 1.9053 -0.2799 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1299 -2.3212 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2812 1.1314 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6739 -0.2624 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7573 -1.4710 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6805 -0.0400 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1468 1.5436 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6453 1.1521 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2180 -3.7867 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4153 -2.7289 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9769 -2.2889 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5155 -1.8702 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3171 -1.3203 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7213 -2.1819 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5907 1.7309 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3444 -2.2221 1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9012 -1.7586 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0256 0.0838 0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3801 1.5568 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4208 0.3025 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8545 -0.1217 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7573 -1.5082 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3534 -0.5995 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6343 -0.0497 -1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2581 0.8315 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4794 -4.3845 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2119 -4.1825 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0423 -3.9153 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8610 -3.6233 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4373 -2.8176 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4619 -2.7061 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 3.4560 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 8 1 0 0 0 0
3 39 1 0 0 0 0
4 14 2 0 0 0 0
5 15 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
9 16 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 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
dibutyl 2-hydroxybutanedioate
4.2 InChl
InChI=1S/C12H22O5/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h10,13H,3-9H2,1-2H3
4.3 InChlKey
PDSCSYLDRHAHOX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOC(=O)CC(C(=O)OCCCC)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
