3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
1.8460 0.4995 0.1343 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3413 -1.8059 -0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1932 1.1437 0.8301 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8475 -0.8971 0.0815 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7367 0.4263 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2613 0.4454 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4741 -0.4412 0.3558 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6888 1.4152 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4536 -0.5065 -1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4993 0.4813 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3086 1.4332 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0733 -0.4886 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6128 -0.5024 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0588 -0.3354 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9546 -0.1193 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8734 0.4835 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5711 -1.0006 0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2177 0.6389 -0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9153 -0.8449 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7385 -0.0251 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9530 0.0664 -1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1068 1.4594 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0667 -0.3235 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3073 2.1608 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8879 -1.2669 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1319 2.1906 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4910 -1.2567 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5115 -0.4094 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2945 -1.5078 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4780 1.0077 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9388 -1.6397 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7224 -2.3458 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8586 1.2777 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3209 -1.3613 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7851 0.0963 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1527 1.3455 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 7 1 0 0 0 0
2 32 1 0 0 0 0
3 15 1 0 0 0 0
3 36 1 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 12 2 0 0 0 0
9 25 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-hydroxy-3-(4-phenylmethoxyphenyl)propanoic acid
4.2 InChl
InChI=1S/C16H16O4/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15,17H,10-11H2,(H,18,19)/t15-/m0/s1
4.3 InChlKey
RADJEIZOJZINJB-HNNXBMFYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)CC(C(=O)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)C[C@@H](C(=O)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
