3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-1.6108 2.2217 0.6955 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2871 -0.3275 2.0026 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1667 0.4497 2.2609 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4449 0.0502 -0.6574 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0268 1.6910 -0.8821 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9162 0.0875 -2.0124 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6401 -1.3573 -0.3369 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7461 1.2231 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8814 2.3579 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4806 -0.1573 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5617 -0.8713 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8656 2.7656 -0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9607 1.3186 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4209 -0.8700 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6365 -2.2680 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4820 -2.2674 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5737 -2.9536 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2401 1.4866 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0573 0.3662 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8950 -0.3311 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6614 -0.9386 -2.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0444 -0.0278 1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5081 -1.6481 -1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5053 3.2301 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3455 2.1158 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2856 3.6281 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3845 3.0563 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5245 2.1736 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3233 -0.1776 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5660 -0.3533 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4859 -2.8030 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2406 1.0635 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6680 -2.8219 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6007 -4.0391 0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5556 -1.1731 -3.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1064 -2.4725 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3771 -0.1185 2.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 22 1 0 0 0 0
2 37 1 0 0 0 0
3 22 2 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 29 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
5 32 1 0 0 0 0
6 19 2 0 0 0 0
6 21 1 0 0 0 0
7 20 2 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 17 2 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrazine-2-carboxylic acid
4.2 InChl
InChI=1S/C16H14N4O3/c21-15(13-14(16(22)23)18-8-7-17-13)19-6-5-10-9-20-12-4-2-1-3-11(10)12/h1-4,7-9,20H,5-6H2,(H,19,21)(H,22,23)
4.3 InChlKey
SSMAJXIUUJHXMF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C3=NC=CN=C3C(=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
