3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 0 0 0 0 0 0999 V2000
1.5815 -0.0149 -1.9046 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0163 0.0226 1.5313 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8096 -2.4008 0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7579 2.3983 -0.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9484 -0.0044 -1.6550 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4548 -0.0353 -0.7579 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3874 -0.0002 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2162 -1.2511 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1981 1.2668 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9913 -0.0073 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3418 -0.0076 1.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5852 -2.6088 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6001 2.6119 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8038 -0.0189 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9104 -0.0234 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3267 -0.0121 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7765 -0.0013 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4417 -1.2039 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4156 1.2117 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8018 -1.1931 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7756 1.2226 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4687 0.0202 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7911 -2.9509 1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7280 2.9798 1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3947 -1.1959 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2082 -1.2246 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2145 1.2125 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3162 1.2638 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7968 0.8551 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3508 0.0103 2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8332 -0.8963 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2276 -3.4060 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4723 -2.7775 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6058 -2.7158 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5901 2.7419 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2044 3.4239 -0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5802 2.7318 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5877 -0.0248 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8640 -0.0470 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3482 -2.1257 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3019 2.1637 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5275 0.0286 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1678 -3.8491 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8037 -3.2337 1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3693 -2.2449 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0576 3.8432 1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7287 3.3237 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3565 2.2725 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 15 1 0 0 0 0
2 16 2 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 19 1 0 0 0 0
4 24 1 0 0 0 0
5 10 2 0 0 0 0
6 15 1 0 0 0 0
6 16 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 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 2 0 0 0 0
14 38 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide
4.2 InChl
InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)
4.3 InChlKey
PMHURSZHKKJGBM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)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
