3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-2.2430 0.7769 -0.5707 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2431 0.7768 0.5707 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4017 3.0560 -1.3418 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4015 3.0562 1.3416 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2493 2.8411 -1.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2493 2.8412 1.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1739 1.9000 -0.7452 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1740 1.9002 0.7452 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6673 1.9275 -1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6673 1.9275 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6514 0.6604 -0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6514 0.6604 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1292 -0.6492 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1292 -0.6492 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1345 -1.7792 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1346 -1.7792 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5619 -0.7212 1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5617 -0.7213 -1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5785 -2.9969 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5785 -2.9968 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0056 -1.9389 1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0055 -1.9390 -1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0139 -3.0767 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0139 -3.0767 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2576 1.0269 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2547 1.0320 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1742 1.4924 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8610 0.7154 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1741 1.4923 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8611 0.7155 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2872 2.9769 -2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0838 3.8344 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7954 -1.7290 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7954 -1.7289 2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5575 0.1582 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5572 0.1581 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5844 -3.8830 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5843 -3.8829 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3440 -2.0014 2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3439 -2.0015 -2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3591 -4.0248 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3591 -4.0248 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 7 1 0 0 0 0
3 31 1 0 0 0 0
4 8 1 0 0 0 0
4 32 1 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
17 35 1 0 0 0 0
18 22 2 0 0 0 0
18 36 1 0 0 0 0
19 23 2 0 0 0 0
19 37 1 0 0 0 0
20 24 2 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dibenzyl (2S,3S)-2,3-dihydroxybutanedioate
4.2 InChl
InChI=1S/C18H18O6/c19-15(17(21)23-11-13-7-3-1-4-8-13)16(20)18(22)24-12-14-9-5-2-6-10-14/h1-10,15-16,19-20H,11-12H2/t15-,16-/m0/s1
4.3 InChlKey
LCKIPSGLXMCAOF-HOTGVXAUSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)C(C(C(=O)OCC2=CC=CC=C2)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)COC(=O)[C@H]([C@@H](C(=O)OCC2=CC=CC=C2)O)O
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
