3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 47 0 0 0 0 0 0 0999 V2000
-1.0424 -0.6493 -1.1383 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 1.7956 -0.3345 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0795 -0.9463 0.9516 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6886 0.6987 -0.5136 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2010 0.3576 -2.1179 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3847 -2.5127 0.9988 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9557 1.2231 1.6109 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4801 0.4013 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1377 -0.1522 1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4983 1.5493 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8082 0.8261 -1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7786 -1.3536 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7845 1.1533 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 2.2802 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2438 3.3458 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0529 -1.9949 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9447 0.2707 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3467 -2.3547 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8577 -1.2105 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5438 2.7955 1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3645 -3.4759 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5282 -2.0471 -0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0399 -0.5094 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3046 0.6087 1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7446 1.8993 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0920 2.4204 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4030 -1.3791 -1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3766 1.4500 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4688 2.7162 -1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1604 3.7539 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5272 4.1690 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9564 -1.6083 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7253 -2.8646 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2352 0.8611 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7046 0.4459 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4218 -2.6503 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7107 -1.4674 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0838 -1.3815 1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8118 -1.5437 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6346 2.4472 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2473 1.9584 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9919 3.5735 2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3128 -3.1907 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0000 -4.3849 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5602 -3.7107 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2774 -1.9058 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5473 -1.7948 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5141 -3.1095 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 27 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 12 1 0 0 0 0
3 16 1 0 0 0 0
4 13 1 0 0 0 0
4 17 1 0 0 0 0
5 11 2 0 0 0 0
6 12 2 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 20 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tripropyl 2-hydroxypropane-1,2,3-tricarboxylate
4.2 InChl
InChI=1S/C15H26O7/c1-4-7-20-12(16)10-15(19,14(18)22-9-6-3)11-13(17)21-8-5-2/h19H,4-11H2,1-3H3
4.3 InChlKey
ODHUFJLMXDXVRC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCOC(=O)CC(CC(=O)OCCC)(C(=O)OCCC)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
