3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
4.8645 -1.3525 0.5264 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1505 2.0600 -0.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2324 -1.6099 1.4345 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5336 0.7393 -1.7097 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 0.0041 0.3029 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9604 -1.7354 -0.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5961 2.1437 0.5033 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3036 -1.2373 -0.5194 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9851 -0.2223 0.6095 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4676 0.7216 -0.4741 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5500 -0.6752 0.4039 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9594 0.4775 -0.4533 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0252 -0.9837 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5771 0.4957 0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7374 0.9421 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0305 0.2475 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1678 0.9574 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5135 0.3825 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6640 -0.8774 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6366 1.0978 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9376 -1.4219 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9102 0.5531 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0608 -0.7068 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0984 0.2012 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0412 0.4940 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4305 -1.2148 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4702 1.0692 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7779 1.2218 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6444 0.9867 1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5450 2.2624 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8706 -2.3412 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4868 0.5601 -1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 -0.8299 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1401 2.0352 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8207 -1.4614 -0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5380 2.0806 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0495 -2.4018 -1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7772 1.1204 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9617 -0.6081 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 30 1 0 0 0 0
3 11 1 0 0 0 0
3 31 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 13 2 0 0 0 0
7 15 2 0 0 0 0
8 23 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 3 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S)-2-[(2R,3S,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] 3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C15H16O8/c16-9-4-1-8(2-5-9)3-6-11(18)22-7-10(17)14-12(19)13(20)15(21)23-14/h1-6,10,12-14,16-17,19-20H,7H2/t10-,12-,13-,14+/m0/s1
4.3 InChlKey
RDNRPPQDNQOCBZ-DOERSZECSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)OC[C@@H]([C@@H]2[C@H]([C@@H](C(=O)O2)O)O)O)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
