3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 28 0 1 0 0 0 0 0999 V2000
2.2380 -1.7662 -0.1965 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4657 2.3626 -1.1106 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4148 -1.0157 -1.0404 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2119 1.6803 0.9198 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2598 -2.2610 -1.1475 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8814 -2.6818 0.7279 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0224 -0.9125 -0.4640 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5230 -0.5140 0.7315 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1522 0.7364 0.0268 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0098 1.4173 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3469 0.7965 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3787 1.6209 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0954 1.2742 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8337 -0.2557 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3307 0.7002 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0690 -0.8298 0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8176 -0.3518 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8786 0.5023 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0479 2.4818 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1466 1.4045 1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8992 -0.3676 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7255 2.0916 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2607 -0.6368 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9088 1.0762 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4371 -1.6489 1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2625 2.9349 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9082 -1.5865 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2019 -1.6250 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 8 1 0 0 0 0
2 12 1 0 0 0 0
2 26 1 0 0 0 0
3 27 1 0 0 0 0
4 12 2 0 0 0 0
7 17 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
14 16 2 0 0 0 0
14 23 1 0 0 0 0
15 17 2 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-(4-hydroxyphenyl)-2-(sulfoamino)propanoic acid
4.2 InChl
InChI=1S/C9H11NO6S/c11-7-3-1-6(2-4-7)5-8(9(12)13)10-17(14,15)16/h1-4,8,10-11H,5H2,(H,12,13)(H,14,15,16)/t8-/m0/s1
4.3 InChlKey
HFDZHKBVRYIMOG-QMMMGPOBSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)NS(=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
