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
-3.6117 -1.5646 0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9605 0.6184 1.7216 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9360 1.4930 -0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8012 -3.1381 -0.8911 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5933 3.0121 0.0809 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6401 -1.2240 0.4246 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4362 0.3811 -1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4189 1.2422 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8858 0.8502 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3766 -0.3299 -0.4331 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4995 1.9788 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5689 2.5767 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6057 -0.3604 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8024 1.9573 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9097 -0.3969 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1659 0.6826 0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4970 0.7453 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4149 -2.5576 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6415 -3.2689 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9556 -2.6973 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9426 -0.3712 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0420 0.9893 -2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1094 -0.9273 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3960 3.2575 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7624 3.9553 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1072 -1.2158 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2603 2.8461 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2663 -0.8488 1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5112 0.7009 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1299 -4.1347 0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3344 -3.6058 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1072 -2.6091 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4899 1.2869 2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6601 -3.5343 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0789 -2.9882 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7185 -2.5413 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 33 1 0 0 0 0
3 16 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 16 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 15 2 0 0 0 0
13 26 1 0 0 0 0
14 17 2 0 0 0 0
14 27 1 0 0 0 0
15 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
(2S)-2-acetamido-3-(5-methoxy-1H-indol-3-yl)propanoic acid
4.2 InChl
InChI=1S/C14H16N2O4/c1-8(17)16-13(14(18)19)5-9-7-15-12-4-3-10(20-2)6-11(9)12/h3-4,6-7,13,15H,5H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
4.3 InChlKey
IJODSTPSSWJSBC-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC(=O)NC(CC1=CNC2=C1C=C(C=C2)OC)C(=O)O
4.5 lsomeric SMILES
CC(=O)N[C@@H](CC1=CNC2=C1C=C(C=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
