3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-3.7253 0.6659 -0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7382 -1.6074 1.2440 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3866 -1.1751 1.7834 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0868 -1.6765 -0.4500 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8713 1.7599 -0.3343 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6917 -0.1073 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0114 -0.4400 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6624 1.2735 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1716 -2.6200 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6325 -1.0052 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7702 -1.6930 0.1815 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5184 2.1414 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5013 -1.9312 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2291 -1.4525 -1.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5154 -2.0795 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2198 2.2897 1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1455 2.8358 -1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2870 -1.7478 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9508 -1.4748 1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3309 3.1327 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9655 3.6788 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5225 -1.1081 -1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1860 -0.8351 1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7037 3.8273 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9720 -0.6517 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1866 -3.3931 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9551 -3.1379 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0901 -2.5113 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6347 -0.9911 -2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0926 -0.8096 -2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 -2.4187 -2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0333 -3.0358 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8242 -2.1647 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2806 -1.3359 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0575 1.7627 2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7058 2.7297 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9502 -2.1013 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3521 -1.6129 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1808 -2.4713 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9054 3.2489 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2568 4.2187 -2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1346 -0.9657 -2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5362 -0.4798 2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9338 -0.1536 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5690 4.4834 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 11 1 0 0 0 0
2 39 1 0 0 0 0
3 10 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 8 2 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
17 21 2 0 0 0 0
17 36 1 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
19 23 2 0 0 0 0
19 38 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 24 1 0 0 0 0
21 41 1 0 0 0 0
22 25 2 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 45 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-benzyl-5-[(1S)-1-hydroxyethyl]-N-methyl-3-phenyl-1,2-oxazole-4-carboxamide
4.2 InChl
InChI=1S/C20H20N2O3/c1-14(23)19-17(18(21-25-19)16-11-7-4-8-12-16)20(24)22(2)13-15-9-5-3-6-10-15/h3-12,14,23H,13H2,1-2H3/t14-/m0/s1
4.3 InChlKey
XAGSIBKLXJTTOS-AWEZNQCLSA-N
4.4 Canonical SMILES
C[C@@H](C1=C(C(=NO1)C2=CC=CC=C2)C(=O)N(C)CC3=CC=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
