3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
5.6769 -0.6184 -0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7581 1.4568 0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6159 -0.8899 0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3188 -0.9121 -0.0132 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9887 -1.6792 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4745 -1.6495 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0059 -0.3165 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3262 -0.2029 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1462 0.5745 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6473 -0.0485 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6012 -2.7231 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2406 -1.1287 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5791 0.3847 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2149 1.9576 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2317 -2.4525 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6480 1.7791 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4779 2.5577 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2762 0.3454 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7608 0.2737 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6213 1.3451 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8444 0.7287 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2286 1.2179 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3714 -2.1652 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3621 -2.1611 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3498 0.9887 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9642 -3.7447 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4827 -0.2145 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3213 2.5726 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4684 -3.2852 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6174 2.2703 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5574 3.6418 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2027 -1.7216 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4220 2.4063 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2612 2.3118 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7733 0.8526 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7509 0.8738 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 21 1 0 0 0 0
2 18 2 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
3 32 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 14 2 0 0 0 0
10 12 2 0 0 0 0
10 25 1 0 0 0 0
11 15 2 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 17 2 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(9H-fluoren-3-yl)-5-methyl-1,2-oxazole-3-carboxamide
4.2 InChl
InChI=1S/C18H14N2O2/c1-11-8-17(20-22-11)18(21)19-14-7-6-13-9-12-4-2-3-5-15(12)16(13)10-14/h2-8,10H,9H2,1H3,(H,19,21)
4.3 InChlKey
VDGUXKGQNXMQSW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NO1)C(=O)NC2=CC3=C(CC4=CC=CC=C43)C=C2
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
