3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
3.5566 -2.0794 0.7206 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1321 1.3695 -1.6540 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8595 -0.9776 -0.2374 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6408 -1.5654 -1.0176 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9645 0.2932 0.2212 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8851 0.4171 -0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9148 1.4420 0.5463 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5176 0.2974 0.4712 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7421 0.2618 -0.8490 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1389 -0.8799 1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5923 1.5629 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2520 0.3029 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6881 -0.8946 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9624 -2.1410 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2428 2.2013 1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4469 -0.7329 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6781 1.3765 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9320 -0.6950 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7008 1.4144 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5058 0.3787 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8439 -0.5231 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2431 -0.2141 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1764 -1.2283 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6588 1.0930 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4785 -0.9090 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7942 0.4291 0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3076 1.2229 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0144 -0.6328 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0641 -0.9440 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6267 -0.8053 2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3548 1.3898 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8713 2.2718 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2106 -2.9634 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3685 -2.3924 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5044 2.4035 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0096 1.5468 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7176 3.1482 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8812 -1.5758 -1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2829 2.1973 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7513 2.1839 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4865 -1.5336 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1344 2.2579 0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1980 1.2188 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9073 -2.2722 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0093 1.9480 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2225 -1.6830 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7959 0.7308 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 40 1 0 0 0 0
3 13 2 0 0 0 0
4 21 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 43 1 0 0 0 0
7 24 1 0 0 0 0
7 26 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[(R)-[(3R)-4-ethyl-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C19H21N3O4/c1-2-22-16(11-26-12-17(22)23)18(24)13-5-7-15(8-6-13)21-19(25)14-4-3-9-20-10-14/h3-10,16,18,24H,2,11-12H2,1H3,(H,21,25)/t16-,18-/m1/s1
4.3 InChlKey
VRQXHNLOQDBEKV-SJLPKXTDSA-N
4.4 Canonical SMILES
CCN1[C@H](COCC1=O)[C@@H](C2=CC=C(C=C2)NC(=O)C3=CN=CC=C3)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
