3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
4.0335 -3.5632 0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1279 2.0441 -0.7817 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1487 0.0103 -0.1945 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6407 0.3817 -1.2861 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2043 0.0832 -1.4334 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7100 -0.0956 -0.2784 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4166 -3.6194 0.0494 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5493 -1.6603 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2030 -2.0641 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9765 -1.4512 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6262 -2.2725 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7126 -1.4607 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2109 3.0088 -1.3111 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3164 -1.0503 1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0387 -2.4722 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6924 -1.2522 1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3374 -2.6742 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7287 -1.0481 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8615 -2.4466 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4678 -0.2543 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7996 -2.3519 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2772 3.4623 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2375 -2.2452 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8438 -0.0527 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1998 -0.8326 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9901 4.1707 -1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7190 0.7379 -0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7225 3.5092 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9689 3.8350 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2294 -2.0415 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8151 -0.1966 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8597 3.9287 2.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1060 4.2547 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5515 4.3013 1.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8635 0.6084 -1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3161 0.7692 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6287 2.5593 -2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0364 -0.4346 2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6712 -2.9424 -1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3518 -0.7755 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7198 -3.3026 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5254 -3.4059 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8183 0.5615 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9169 -3.0300 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2144 0.8877 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4125 -0.1887 1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7035 -1.7904 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6126 0.3503 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6238 4.6555 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3227 4.9267 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6591 3.8090 -2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7401 3.2365 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6102 3.8039 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3958 -1.4874 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8431 -2.9477 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5885 -1.4281 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2070 3.9676 3.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9127 4.5447 0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1203 4.6281 2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4306 1.5893 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7892 -0.0345 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7582 -0.2018 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4055 1.3952 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8934 1.2247 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 27 1 0 0 0 0
3 31 1 0 0 0 0
3 35 1 0 0 0 0
4 27 2 0 0 0 0
5 31 2 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
6 48 1 0 0 0 0
7 21 2 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 16 2 0 0 0 0
9 17 1 0 0 0 0
10 19 2 0 0 0 0
10 20 1 0 0 0 0
11 12 2 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
13 26 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
20 24 2 0 0 0 0
20 43 1 0 0 0 0
21 30 1 0 0 0 0
22 28 2 0 0 0 0
22 29 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 31 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
28 32 1 0 0 0 0
28 52 1 0 0 0 0
29 33 2 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
32 34 2 0 0 0 0
32 57 1 0 0 0 0
33 34 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
35 36 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate
4.2 InChl
InChI=1S/C29H28N2O5/c1-4-34-26(32)18-21-10-12-23(13-11-21)24-14-16-25(17-15-24)28-27(19(2)31-36-28)30-29(33)35-20(3)22-8-6-5-7-9-22/h5-17,20H,4,18H2,1-3H3,(H,30,33)/t20-/m1/s1
4.3 InChlKey
QGPQAZHGXUJBRV-HXUWFJFHSA-N
4.4 Canonical SMILES
CCOC(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)C3=C(C(=NO3)C)NC(=O)OC(C)C4=CC=CC=C4
4.5 lsomeric SMILES
CCOC(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)C3=C(C(=NO3)C)NC(=O)O[C@H](C)C4=CC=CC=C4
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
