3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
3.4709 1.4272 -0.7783 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7966 -2.6345 -0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9889 1.0834 -0.3322 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4241 -1.0487 -1.5464 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2655 -0.1717 0.6100 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6193 0.3105 0.1954 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6118 1.3189 0.9918 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8053 -0.3810 0.7671 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0363 0.1002 -0.4785 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5335 0.1558 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4518 -1.8399 1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8094 1.4293 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7949 0.7848 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1593 -0.8175 1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7010 -0.5470 -1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9819 0.9097 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6832 -0.4956 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4023 0.9611 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2347 0.2585 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6040 -0.3232 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0041 -0.0968 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9996 -1.0310 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3587 1.0515 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3009 -0.7917 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5527 0.3877 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5428 0.2382 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2700 -0.5343 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3802 -1.9544 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9804 -2.2115 1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1073 2.4739 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8871 0.9290 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8016 -0.6153 2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1832 -0.4447 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1728 -1.8940 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1172 -1.1389 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6113 1.4740 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2596 -1.0663 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8183 1.5551 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5574 -3.5520 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9177 0.8527 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7802 -1.9522 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6563 1.8486 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0928 -1.5061 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5510 0.6216 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 39 1 0 0 0 0
3 13 2 0 0 0 0
4 20 2 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 40 1 0 0 0 0
7 23 1 0 0 0 0
7 25 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[(2R,3R)-3-(hydroxymethyl)-4-methyl-5-oxomorpholin-2-yl]phenyl]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C18H19N3O4/c1-21-15(10-22)17(25-11-16(21)23)12-4-6-14(7-5-12)20-18(24)13-3-2-8-19-9-13/h2-9,15,17,22H,10-11H2,1H3,(H,20,24)/t15-,17-/m1/s1
4.3 InChlKey
XPGOHFRCWSOVLP-NVXWUHKLSA-N
4.4 Canonical SMILES
CN1[C@@H]([C@H](OCC1=O)C2=CC=C(C=C2)NC(=O)C3=CN=CC=C3)CO
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
