3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
3.9306 2.5396 0.3752 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4594 -0.6690 -0.2374 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2563 0.3006 0.0896 N 0 0 3 0 0 0 0 0 0 0 0 0
-1.8920 -1.8713 0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0232 -3.3105 0.2690 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5209 1.4459 -0.3895 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4940 0.3922 -0.7085 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7112 1.5770 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5001 1.2715 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5047 -0.8718 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8145 2.3809 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2064 0.9581 -2.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1033 -0.8691 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5452 -2.0987 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1448 -2.1004 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9046 0.1194 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1219 -0.5266 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3727 -3.2533 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4246 0.0442 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7641 2.1725 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4291 2.3687 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9628 -0.5879 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9290 1.4306 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3006 2.1453 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8344 0.7796 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3893 1.4521 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4452 3.3783 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1472 1.8993 2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8073 1.9767 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4739 0.3360 -2.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1213 0.9816 -2.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2211 -2.1857 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7663 1.1843 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6044 -2.5880 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8546 -4.2195 0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6744 2.0045 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5368 3.1398 -0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4287 1.6181 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6731 1.4092 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7715 2.9141 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3565 2.9388 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 19 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
4 34 1 0 0 0 0
5 14 2 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 36 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
15 18 2 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
18 35 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
4.2 InChl
InChI=1S/C15H20N4O2/c1-3-16-15(20)12-8-11-13(4-5-17-14(11)18-12)19-6-7-21-9-10(19)2/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,20)(H,17,18)/t10-/m0/s1
4.3 InChlKey
RPMGXDCRCWWCRY-JTQLQIEISA-N
4.4 Canonical SMILES
CCNC(=O)C1=CC2=C(C=CN=C2N1)N3CCOCC3C
4.5 lsomeric SMILES
CCNC(=O)C1=CC2=C(C=CN=C2N1)N3CCOC[C@@H]3C
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
