3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-0.9334 2.6164 0.1943 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1333 -0.6067 0.2499 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7660 -2.3195 -0.4038 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6131 0.3843 0.3707 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6229 -2.2117 0.1936 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5038 -0.4660 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9123 -0.9237 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2768 -0.0927 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0423 -0.0931 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1204 -0.9319 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2713 -2.2111 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2794 1.2873 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4289 -0.4574 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6519 -0.5302 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8072 1.7525 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5832 1.7763 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6400 0.9155 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8958 -0.1416 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2036 2.1633 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1762 1.2467 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9473 -1.1567 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0256 -1.2620 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5351 0.3877 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3543 -0.9469 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2554 0.6966 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7064 -3.1319 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1761 -3.0326 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4668 1.9724 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2522 -1.1267 0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3933 -1.5652 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7719 2.8401 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6446 1.3167 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3949 3.2126 -0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1815 1.5578 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8654 -1.2586 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 21 1 0 0 0 0
2 35 1 0 0 0 0
3 21 2 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 13 2 0 0 0 0
11 26 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-(1H-indol-3-yl)ethyl]-6-oxopyridine-3-carboxylic acid
4.2 InChl
InChI=1S/C16H14N2O3/c19-15-6-5-12(16(20)21)10-18(15)8-7-11-9-17-14-4-2-1-3-13(11)14/h1-6,9-10,17H,7-8H2,(H,20,21)
4.3 InChlKey
RFOCXDBKBAMNMY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)CCN3C=C(C=CC3=O)C(=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
