3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
9.1164 1.7573 -0.6653 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9231 0.3018 2.1148 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6221 -2.7606 -1.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2410 -0.3656 2.4775 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0239 -1.2296 0.6372 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1610 -2.2028 0.5780 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8081 -1.0998 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1099 -2.3233 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6792 -0.3933 -1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2216 -3.0455 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2835 -0.9729 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3471 0.8316 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8115 -0.0643 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9081 -2.1175 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8780 -0.0523 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1028 0.4151 1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0371 -1.4474 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2242 -0.4386 1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 -0.9771 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2372 0.4184 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6021 0.7269 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7098 2.0703 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2197 1.8608 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3271 3.2041 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8011 0.5012 -1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9838 0.7879 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5821 3.0993 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1115 0.9532 -1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2943 1.2400 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8581 1.3227 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4228 -1.4109 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0625 -0.3945 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8638 -3.0258 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5060 -2.0096 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4427 -1.0823 -1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0723 -0.1061 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7832 -3.9352 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8111 -3.3737 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3514 -1.6509 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4523 1.1490 1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6582 -2.1651 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9383 -1.3840 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1079 -0.2329 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7311 2.1643 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1967 1.7793 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8306 4.1684 -0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2488 0.2551 -2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5978 0.7117 1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0628 3.9821 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5492 1.0247 -2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8787 1.5216 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 14 2 0 0 0 0
4 18 2 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 21 2 0 0 0 0
12 22 1 0 0 0 0
13 16 1 0 0 0 0
15 16 2 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
17 41 1 0 0 0 0
19 42 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 27 2 0 0 0 0
23 45 1 0 0 0 0
24 27 1 0 0 0 0
24 46 1 0 0 0 0
25 28 1 0 0 0 0
25 47 1 0 0 0 0
26 29 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(4-fluorophenyl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
4.2 InChl
InChI=1S/C24H21FN2O3/c25-20-12-9-18(10-13-20)19-11-14-21-22(16-19)30-24(29)27(21)23(28)26-15-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-14,16H,4-5,8,15H2,(H,26,28)
4.3 InChlKey
DPYVAZSLMQCVOG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCCCNC(=O)N2C3=C(C=C(C=C3)C4=CC=C(C=C4)F)OC2=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
