3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 0 0 0 0 0 0999 V2000
-4.2119 -2.8084 -0.4341 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.6517 -3.6309 0.6721 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6092 -3.1103 -1.7923 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8050 1.1961 -0.9603 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7827 2.7766 0.7243 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3084 -1.1032 1.3378 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6875 4.6533 -0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3597 3.4330 -0.9638 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5064 -2.6575 -0.3744 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1925 -1.8338 -0.0916 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4244 0.1501 -0.5412 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9302 -2.4528 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9145 -1.7035 -1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4210 -2.6781 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4065 -1.9232 -1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5526 -1.5150 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6807 -1.1420 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0199 -0.3082 -0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4409 -2.4044 0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8468 -0.2331 -1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8850 -0.7340 1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3755 0.0095 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7966 -2.0869 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2639 -0.8799 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2173 1.0836 -0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2553 0.5828 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4213 1.4917 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6717 -0.5702 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8842 3.8034 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2395 2.3834 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5863 4.7054 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4057 4.5766 1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5921 -0.6706 1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6581 0.0894 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2286 3.5114 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1342 -1.4340 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3652 -3.1597 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3429 -1.8622 -2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1042 -0.6705 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0139 -2.4444 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2127 -3.7337 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1915 -2.9143 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0139 -1.1818 -2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 0.3898 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1146 -3.3601 0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6941 -0.5283 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7585 -1.4236 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4666 -2.8055 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3512 1.7748 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4118 0.8955 2.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9941 3.3794 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3468 2.6488 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9897 2.2423 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4841 5.1531 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9271 5.5094 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9181 4.1347 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2511 5.0176 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7132 5.3761 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 3.9065 2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2935 -0.9793 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5172 0.5908 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3129 5.4072 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
4 22 1 0 0 0 0
4 30 1 0 0 0 0
5 27 1 0 0 0 0
5 29 1 0 0 0 0
6 28 1 0 0 0 0
6 33 1 0 0 0 0
7 35 1 0 0 0 0
7 62 1 0 0 0 0
8 35 2 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 28 2 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
19 23 2 0 0 0 0
19 45 1 0 0 0 0
20 25 1 0 0 0 0
20 46 1 0 0 0 0
21 26 2 0 0 0 0
21 47 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
24 28 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
29 51 1 0 0 0 0
30 35 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 34 2 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(1,3-oxazol-2-yl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
4.2 InChl
InChI=1S/C24H27N3O7S/c1-17(2)34-19-4-6-20(7-5-19)35(30,31)27-12-10-26(11-13-27)18-3-8-21(24-25-9-14-32-24)22(15-18)33-16-23(28)29/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,29)
4.3 InChlKey
ZMZNWNTZRWXTJU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC(=C(C=C3)C4=NC=CO4)OCC(=O)O
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
