3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 29 0 0 0 0 0 0 0999 V2000
0.1654 0.2594 1.7768 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -1.9526 -0.7508 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3119 -0.1859 -1.0045 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4510 1.0609 -0.9121 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7432 -1.5384 1.4138 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9318 0.6737 1.1037 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4632 2.5469 0.5512 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1308 -0.3001 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4629 -1.0190 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1325 0.8395 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0045 -1.3239 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6467 -0.0787 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4052 1.6003 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1021 -2.9369 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4453 0.6744 -1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7214 1.6803 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4260 -1.5585 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6650 -1.7675 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1757 0.4742 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6708 1.5860 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6939 0.6728 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0852 -2.4740 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9530 -3.7394 -0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0431 -3.3607 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1350 1.7222 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8838 0.4903 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1946 0.4514 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0040 1.5947 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4656 1.1572 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6910 2.7295 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 21 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 15 1 0 0 0 0
4 13 1 0 0 0 0
4 16 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 17 1 0 0 0 0
9 18 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
trimethyl 2-hydroxypropane-1,2,3-tricarboxylate
4.2 InChl
InChI=1S/C9H14O7/c1-14-6(10)4-9(13,8(12)16-3)5-7(11)15-2/h13H,4-5H2,1-3H3
4.3 InChlKey
HDDLVZWGOPWKFW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CC(CC(=O)OC)(C(=O)OC)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 茯苓 |
Indian Bread |
Poria |
| 乌梅 |
Smoked Plum |
Fructus Mume |
7. 相关靶点
8. 相关疾病
