3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
-0.3031 -1.1143 0.4474 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9465 0.0938 -0.4467 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2859 1.2670 0.1501 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3477 -2.0180 -0.8856 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3377 2.4785 -0.7504 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8495 1.3329 1.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4598 -2.0972 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1340 -2.2511 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2271 -0.8769 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6718 0.1423 0.1751 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9201 -1.1300 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0325 0.3448 1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1313 -0.9712 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9412 1.3697 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2626 0.5740 -0.5472 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9620 0.7354 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7419 1.4723 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8407 0.1563 -0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6460 1.3780 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6668 -0.8862 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2752 -2.0204 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0733 -2.9946 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3054 -2.3366 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6256 -3.1554 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7693 0.1695 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3310 0.4324 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2900 -1.9173 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8039 1.3138 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0465 1.4759 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5126 2.2818 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1482 1.0352 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5856 2.4214 1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5417 0.0697 -1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7649 -1.3361 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6409 -0.9842 -1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9335 -1.4700 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0744 1.2759 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9165 2.2323 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 15 1 0 0 0 0
3 37 1 0 0 0 0
4 11 2 0 0 0 0
5 19 1 0 0 0 0
5 38 1 0 0 0 0
6 16 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
12 17 1 0 0 0 0
12 26 1 0 0 0 0
13 18 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
15 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S)-1-[2-(4-hydroxyphenyl)ethoxy]-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate
4.2 InChl
InChI=1S/C14H18O6/c1-9(15)13(17)20-10(2)14(18)19-8-7-11-3-5-12(16)6-4-11/h3-6,9-10,15-16H,7-8H2,1-2H3/t9-,10-/m0/s1
4.3 InChlKey
QQZBDXHGXQUEBG-UWVGGRQHSA-N
4.4 Canonical SMILES
C[C@@H](C(=O)O[C@@H](C)C(=O)OCCC1=CC=C(C=C1)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
