3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
-4.4692 -0.1424 0.7261 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9150 0.6013 1.3300 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4918 -0.1906 -1.3517 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0809 -2.8099 -0.4033 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9751 1.4533 0.2019 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0620 -0.4894 -0.6457 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2172 -1.3137 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0992 -1.0042 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2378 -2.4435 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0739 -1.6681 1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0165 2.1922 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6175 1.6833 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6301 0.3262 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9821 0.7372 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0145 0.9060 -1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0795 1.9876 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2853 0.4331 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3792 1.5144 0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3261 0.2478 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2317 -0.6360 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1468 0.0247 1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3542 -1.4093 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6019 -0.0373 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5692 -0.9749 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8732 -1.7726 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4262 -2.4767 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7516 -3.4120 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7749 -2.3825 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6814 -2.5618 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7433 -0.8394 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4457 -1.8442 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0783 3.2442 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3075 2.1424 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1693 1.7736 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5465 0.6599 -2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3805 2.5924 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7350 -0.1713 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8890 1.7727 1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8028 0.1769 2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5129 -1.1580 -1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2806 -1.2061 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8474 -3.2726 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 13 2 0 0 0 0
4 22 1 0 0 0 0
4 42 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 34 1 0 0 0 0
6 19 2 0 0 0 0
6 20 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
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[[4-[4-(hydroxymethyl)-1,3-oxazol-2-yl]phenyl]methyl]carbamate
4.2 InChl
InChI=1S/C16H20N2O4/c1-16(2,3)22-15(20)17-8-11-4-6-12(7-5-11)14-18-13(9-19)10-21-14/h4-7,10,19H,8-9H2,1-3H3,(H,17,20)
4.3 InChlKey
JYZTZMUAERUOOX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCC1=CC=C(C=C1)C2=NC(=CO2)CO
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
