3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
-1.3297 0.8446 1.7268 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4036 2.0390 0.1369 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0976 1.5733 -0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1738 -0.8533 0.7590 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5033 -0.3106 -0.8609 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5029 -0.0900 0.1280 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2024 -0.3733 -0.1780 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1004 -0.6255 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 -0.6829 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2997 -1.5244 0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0072 0.9569 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0576 0.4823 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8338 -1.8998 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3616 0.4292 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1379 -1.9529 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9017 -0.7884 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4715 2.7757 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3099 -1.5592 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1413 0.1604 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0219 -1.3431 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3478 -1.6949 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5698 -2.4677 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5145 0.4502 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5849 1.3975 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2496 -2.8133 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5465 -2.9084 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5300 0.8977 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4154 -0.2910 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2123 1.7139 2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3760 -1.7747 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2289 2.7352 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1989 3.5841 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6024 3.0294 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 29 1 0 0 0 0
2 11 2 0 0 0 0
3 14 1 0 0 0 0
3 17 1 0 0 0 0
4 16 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
13 25 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydrazinyl-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid
4.2 InChl
InChI=1S/C11H16N2O4/c1-11(13-12,10(15)16)6-7-3-4-8(14)9(5-7)17-2/h3-5,13-14H,6,12H2,1-2H3,(H,15,16)
4.3 InChlKey
CZEXQBQCMOVXGP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CC1=CC(=C(C=C1)O)OC)(C(=O)O)NN
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
