3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-0.6365 -1.3335 -1.4680 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4911 0.3622 1.1219 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3314 -1.1130 -0.4961 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8786 -0.7665 1.1269 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5717 1.1410 0.2316 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5778 0.8557 -0.7059 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1780 1.2159 -0.2299 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5249 0.2654 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9874 -1.0057 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2173 0.4988 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3585 -0.6004 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3464 -0.8614 0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6768 0.4693 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1037 -2.0988 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7927 -1.8802 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5281 2.5668 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0105 -0.4039 -0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9325 1.1982 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8656 0.8853 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2851 0.9786 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9206 -0.3738 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9200 1.5013 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0121 -1.6462 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6056 0.9853 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4288 -3.1013 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1214 -2.7336 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2939 2.7290 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7571 3.0028 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4989 3.0101 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0629 1.5616 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2347 0.6289 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9627 2.2696 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3869 1.6214 -1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0345 1.7497 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9314 1.0505 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7624 -1.9876 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 19 2 0 0 0 0
3 21 1 0 0 0 0
3 36 1 0 0 0 0
4 21 2 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 30 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 33 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
10 22 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
14 15 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-[(1-methylindole-6-carbonyl)amino]acetyl]amino]acetic acid
4.2 InChl
InChI=1S/C14H15N3O4/c1-17-5-4-9-2-3-10(6-11(9)17)14(21)16-7-12(18)15-8-13(19)20/h2-6H,7-8H2,1H3,(H,15,18)(H,16,21)(H,19,20)
4.3 InChlKey
JIVKBQSMQBVTOS-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=CC2=C1C=C(C=C2)C(=O)NCC(=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
