3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
0.8208 0.5297 0.1710 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6167 2.9097 0.4085 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6448 -1.6325 0.1128 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9238 -2.6398 -0.0576 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1014 -4.7981 -0.1155 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7172 4.3679 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4259 2.5142 -0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1909 4.6178 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6558 3.4011 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2394 2.4511 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1815 0.9326 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5788 -0.8173 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6911 -1.3159 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4176 -2.9566 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1188 -3.4778 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4808 -3.8522 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8567 -0.4964 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2623 -5.2189 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9554 -5.6392 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8391 0.1948 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0088 1.0179 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8050 1.1260 1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3529 1.7128 -1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9454 1.9292 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4932 2.5159 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2895 2.6240 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4210 4.7681 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1048 4.8460 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9157 2.7204 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7199 1.4603 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3406 5.5479 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7605 4.6901 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4552 2.8860 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0481 3.6846 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7334 2.8670 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6634 2.7961 1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6382 0.5145 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7083 0.5530 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5022 -3.4835 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0853 -5.9230 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7086 -6.6937 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5499 0.5906 2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7423 1.6389 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5654 2.0134 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7613 3.0572 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1774 3.2493 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 12 2 0 0 0 0
3 14 1 0 0 0 0
4 13 2 0 0 0 0
4 15 1 0 0 0 0
5 15 1 0 0 0 0
5 19 2 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
13 17 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 18 2 0 0 0 0
16 39 1 0 0 0 0
17 20 3 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2-phenylethynyl)-2-(2-pyrrolidin-1-ylethoxy)pyrido[2,3-b]pyrazine
4.2 InChl
InChI=1S/C21H20N4O/c1-2-7-17(8-3-1)10-11-19-21(26-16-15-25-13-4-5-14-25)24-18-9-6-12-22-20(18)23-19/h1-3,6-9,12H,4-5,13-16H2
4.3 InChlKey
MNYJJHBAEYKXEG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(C1)CCOC2=NC3=C(N=CC=C3)N=C2C#CC4=CC=CC=C4
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
