3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
4.5193 -0.5863 -0.4044 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7206 1.1309 -1.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3005 -1.6869 0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2233 -1.6892 -0.9292 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4345 1.4408 0.5144 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1629 0.9119 0.5027 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0634 0.2174 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4026 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9323 1.7022 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2908 2.3905 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4937 1.7784 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2325 -0.7063 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5847 -1.0264 0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9546 1.2264 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7676 -1.9565 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4636 -2.1118 0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3090 0.4251 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7291 -0.7852 -1.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3405 -1.0776 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0562 2.7829 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0874 1.2267 1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9800 3.4196 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3710 2.2697 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4287 -1.1563 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4276 -2.8200 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1232 -3.0918 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2576 1.0124 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2966 0.8477 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2020 0.7553 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7937 -0.6496 -2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1624 -0.0536 -2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4426 -1.8008 -2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3431 -2.6631 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 14 2 0 0 0 0
3 19 1 0 0 0 0
3 33 1 0 0 0 0
4 19 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
6 27 1 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 11 2 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
13 24 1 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 19 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-(4-methoxyindol-1-yl)acetyl]amino]acetic acid
4.2 InChl
InChI=1S/C13H14N2O4/c1-19-11-4-2-3-10-9(11)5-6-15(10)8-12(16)14-7-13(17)18/h2-6H,7-8H2,1H3,(H,14,16)(H,17,18)
4.3 InChlKey
DXFMJZANIFYDNV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC2=C1C=CN2CC(=O)NCC(=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
