3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-1.3225 -1.4261 1.3981 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8963 3.8188 0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7245 -0.4850 2.4261 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7241 -2.6953 1.7648 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3717 5.1070 0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9537 -2.6556 0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5863 3.2183 -0.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3023 -0.6639 0.2909 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0059 2.9842 0.2178 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7628 0.5991 -0.3836 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1283 1.7491 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5224 1.7532 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9512 0.2748 -1.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2158 3.0718 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4055 0.6210 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7413 -1.7911 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6797 -0.0527 1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9879 0.1936 -1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8212 -3.0041 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7809 -0.8663 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4655 3.7451 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5357 -1.1541 1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8439 -0.9076 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1177 -1.5814 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9410 -3.2924 -1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9008 -1.1545 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9806 -2.3675 -1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5153 -3.0386 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7407 0.8649 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4123 -1.2121 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3452 1.1432 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6451 -0.5581 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -0.0030 -2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2337 0.2669 2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7830 0.7080 -2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0202 -3.7357 -0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7478 0.0806 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7449 -1.6752 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2614 -1.1862 -2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0026 -4.2360 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7114 -0.4354 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8524 -2.5918 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2499 5.5391 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1538 -3.9089 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1575 -2.2519 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7412 -3.3539 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
5 21 1 0 0 0 0
5 43 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 21 2 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 12 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 21 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 22 1 0 0 0 0
17 34 1 0 0 0 0
18 23 2 0 0 0 0
18 35 1 0 0 0 0
19 25 1 0 0 0 0
19 36 1 0 0 0 0
20 26 2 0 0 0 0
20 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
25 27 2 0 0 0 0
25 40 1 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1R)-1-(benzenesulfonamido)ethyl]-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
4.2 InChl
InChI=1S/C19H18N2O6S/c1-12(21-28(24,25)15-6-4-3-5-7-15)16-17(20-27-18(16)19(22)23)13-8-10-14(26-2)11-9-13/h3-12,21H,1-2H3,(H,22,23)/t12-/m1/s1
4.3 InChlKey
HPIHIOCXLDOTNS-GFCCVEGCSA-N
4.4 Canonical SMILES
C[C@H](C1=C(ON=C1C2=CC=C(C=C2)OC)C(=O)O)NS(=O)(=O)C3=CC=CC=C3
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
