3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-3.6339 -1.2329 -1.1706 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6363 -3.0319 0.3489 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5269 2.8444 -0.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7342 0.2883 -0.8502 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6878 1.6716 0.6189 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2444 1.0544 0.9374 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4342 -1.9319 -1.2248 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3946 1.2772 0.6729 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6651 0.7988 1.1559 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2348 -0.1646 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6139 -1.2754 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8492 0.3997 2.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5027 -0.1827 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2651 -1.7284 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7545 -1.2498 -1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0265 -2.6453 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1948 2.0685 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6294 0.6633 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0656 -1.6877 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3373 -3.0833 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3569 -2.6044 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6697 2.1809 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2223 3.1653 -0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6083 3.2261 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7384 1.3673 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3880 2.3135 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6286 -2.5011 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1711 1.7633 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3280 -0.5372 2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9094 0.2588 2.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4493 1.1736 3.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 0.4446 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5431 -0.5373 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7566 -3.0274 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8079 -1.2760 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5585 -3.7972 1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6150 3.8776 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4914 0.8919 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0801 3.9831 -1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3006 0.6346 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4700 2.3422 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5859 -2.9481 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7350 -1.4182 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4414 -2.7894 -1.5683 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 21 1 0 0 0 0
2 27 1 0 0 0 0
3 17 2 0 0 0 0
4 18 1 0 0 0 0
4 38 1 0 0 0 0
5 18 2 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 32 1 0 0 0 0
7 11 2 0 0 0 0
8 22 1 0 0 0 0
8 25 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 20 2 0 0 0 0
16 34 1 0 0 0 0
17 22 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
24 26 2 0 0 0 0
24 39 1 0 0 0 0
25 26 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-methoxyphenyl)-4-[(1R)-1-(pyridine-2-carbonylamino)ethyl]-1,2-oxazole-5-carboxylic acid
4.2 InChl
InChI=1S/C19H17N3O5/c1-11(21-18(23)14-5-3-4-10-20-14)15-16(22-27-17(15)19(24)25)12-6-8-13(26-2)9-7-12/h3-11H,1-2H3,(H,21,23)(H,24,25)/t11-/m1/s1
4.3 InChlKey
GOLJKUAVHUXEBN-LLVKDONJSA-N
4.4 Canonical SMILES
C[C@H](C1=C(ON=C1C2=CC=C(C=C2)OC)C(=O)O)NC(=O)C3=CC=CC=N3
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
