3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
2.1671 0.9714 0.6226 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0538 -3.2825 0.7391 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4394 0.3089 -1.4527 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5220 -4.3587 -0.5283 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1384 2.7040 -0.1551 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9676 -0.9226 0.4559 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7870 2.1164 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2130 -1.9874 -0.1641 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2038 -2.0806 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9887 -0.8000 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7105 2.9513 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4430 2.9121 1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8365 1.6407 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5157 0.1335 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9264 -3.3227 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9291 0.1568 1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7549 -0.6060 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6552 1.3394 1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4809 0.5767 -1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4311 1.5494 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1622 -1.7890 -1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7543 -2.9034 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1569 -2.3494 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8210 3.0485 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0850 3.9605 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3781 2.5572 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1813 2.2991 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6991 3.2141 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9436 3.8113 0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4291 1.2745 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5104 2.4634 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4449 0.8328 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1314 -0.9681 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3305 0.0032 2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7979 -1.3569 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6122 2.0935 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0808 0.7285 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4803 -4.1632 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6168 2.6812 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 38 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 20 1 0 0 0 0
5 39 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
4.2 InChl
InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m1/s1
4.3 InChlKey
CNBUSIJNWNXLQQ-LLVKDONJSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC=C(C=C1)O)C(=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 绿豆 |
mung bean |
Semen Phaseoli Radiati |
| 芡实 |
seed of Gordon Euryale |
Semen Euryales |
7. 相关靶点
8. 相关疾病
