3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-4.3754 -1.4235 0.3638 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0715 0.4225 -1.0148 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4944 0.7750 -0.8408 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2451 0.8393 0.8403 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4401 0.5446 -0.2598 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0726 -1.4515 -0.1950 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4566 -0.4029 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0254 -1.6089 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9001 0.3536 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5412 -0.1128 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3143 -1.4924 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0659 -0.3313 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2096 1.6852 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3151 -2.7788 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9289 -2.6904 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9337 -0.5441 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5369 2.1136 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1377 2.6790 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2612 -0.1156 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5628 1.2132 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8689 -0.3618 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3379 -0.7205 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3616 0.5265 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0955 -0.6261 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9122 1.7826 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9677 0.7363 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4048 -0.5207 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2215 1.8882 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9511 -0.3784 1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6608 0.6228 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8001 -3.7003 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3283 -3.5810 0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7318 -1.5844 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7907 3.1454 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5570 -2.3275 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4850 2.3178 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5472 2.9089 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5626 3.6255 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0600 -0.8160 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5963 1.5469 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6126 -1.0713 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4775 -1.5197 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7010 -1.6207 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3337 2.6813 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9298 -1.4549 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6548 2.8702 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0898 -0.9476 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4758 -0.9741 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9488 -0.1090 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 21 2 0 0 0 0
4 26 1 0 0 0 0
4 29 1 0 0 0 0
5 7 1 0 0 0 0
5 10 2 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
6 35 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 16 2 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 30 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 43 1 0 0 0 0
25 28 2 0 0 0 0
25 44 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-methoxyphenoxy)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]acetamide
4.2 InChl
InChI=1S/C23H20N2O4/c1-15-5-3-4-6-19(15)23-25-20-13-16(7-12-21(20)29-23)24-22(26)14-28-18-10-8-17(27-2)9-11-18/h3-13H,14H2,1-2H3,(H,24,26)
4.3 InChlKey
WJKADHDTDRUOAM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1C2=NC3=C(O2)C=CC(=C3)NC(=O)COC4=CC=C(C=C4)OC
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
