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
-5.0820 -0.3103 0.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7097 -1.5508 1.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 -2.8899 0.1762 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9091 0.4421 -0.9391 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8340 2.1129 0.2008 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0569 0.1407 0.4395 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4317 -0.2867 -1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3202 0.4813 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0249 0.0433 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4063 -0.8945 -0.3241 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7277 1.0856 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4062 1.7571 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7139 -1.1435 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0908 1.0001 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6885 -1.8769 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7533 -0.1865 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0775 -1.2431 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2581 0.7223 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7013 1.7925 1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7179 0.8043 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9942 0.3698 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0345 -1.0932 -1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1843 -1.4614 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2346 2.4478 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0615 3.0014 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2051 -1.9774 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5596 1.8545 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6011 0.4649 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6088 -2.1590 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6455 1.4250 2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7354 2.0756 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0573 2.6694 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2354 -2.2108 2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7068 1.6879 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2973 1.0085 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7683 0.5338 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 33 1 0 0 0 0
3 15 2 0 0 0 0
4 18 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 18 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 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
10 23 1 0 0 0 0
11 14 1 0 0 0 0
12 24 1 0 0 0 0
13 17 2 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
16 17 1 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 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
(2R)-2-acetamido-3-(6-methoxy-1H-indol-3-yl)propanoic acid
4.2 InChl
InChI=1S/C14H16N2O4/c1-8(17)16-13(14(18)19)5-9-7-15-12-6-10(20-2)3-4-11(9)12/h3-4,6-7,13,15H,5H2,1-2H3,(H,16,17)(H,18,19)/t13-/m1/s1
4.3 InChlKey
MZMKEFNVSOYDFG-CYBMUJFWSA-N
4.4 Canonical SMILES
CC(=O)NC(CC1=CNC2=C1C=CC(=C2)OC)C(=O)O
4.5 lsomeric SMILES
CC(=O)N[C@H](CC1=CNC2=C1C=CC(=C2)OC)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
7. 相关靶点
8. 相关疾病
