3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-1.9800 -0.7754 -0.5569 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1538 -2.3472 1.7208 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5442 -2.2364 -1.6155 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5846 -2.1459 -1.5750 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9399 1.1997 1.3855 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5627 4.1874 -0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8278 1.8312 0.1936 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8520 -2.6436 0.3026 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7750 5.3124 -0.6343 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1836 -2.6084 0.3244 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8746 -2.1916 -0.3345 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1784 -1.6871 -0.3514 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3742 -0.4108 -0.5968 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6199 -2.4813 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 0.6570 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6491 -2.4054 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1477 -2.6049 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5373 2.0116 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9033 -2.9486 1.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7768 -1.2434 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8758 3.2956 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5222 -0.3059 -1.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6155 -0.9160 0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3605 3.8028 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1064 0.9592 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1997 0.3489 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9452 1.2865 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3686 5.0595 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3859 -3.6731 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8195 -2.6593 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0917 -1.5180 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5699 0.0065 -1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6908 -3.5013 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5292 -1.7632 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3349 0.2895 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6566 0.9586 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0301 -2.5710 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1593 -1.6122 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2434 2.5587 -0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0044 -2.8826 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8097 -3.3692 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5520 -3.8161 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9364 -3.1798 2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3215 -2.0862 2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8725 -0.5468 -2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8243 -1.6378 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1399 3.3372 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9081 1.6894 -2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8531 0.6038 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3999 2.2715 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1545 5.8001 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 37 1 0 0 0 0
3 12 1 0 0 0 0
3 38 1 0 0 0 0
4 16 2 0 0 0 0
5 18 2 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
7 39 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 16 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
17 20 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
23 26 2 0 0 0 0
23 46 1 0 0 0 0
24 28 1 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(2R,3S,4S,5S)-5-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
4.2 InChl
InChI=1S/C19H23N3O6/c1-22(11-12-5-3-2-4-6-12)16(23)9-14-17(24)18(25)15(27-14)10-20-19(26)13-7-8-21-28-13/h2-8,14-15,17-18,24-25H,9-11H2,1H3,(H,20,26)/t14-,15+,17+,18+/m0/s1
4.3 InChlKey
MZBMBPPNINCUDF-BURFUSLBSA-N
4.4 Canonical SMILES
CN(CC1=CC=CC=C1)C(=O)C[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)C3=CC=NO3)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
