3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 0 0 0 0 0 0999 V2000
7.7597 -2.9892 -0.4450 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.2535 -0.5984 1.1285 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6838 -3.1405 -0.3387 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2438 -1.5860 -1.9090 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4595 1.1042 1.3996 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2312 2.1074 0.8240 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8103 0.4867 -1.0859 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4124 0.3458 -0.2909 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8968 2.4173 0.5319 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1184 -0.8820 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1836 0.5573 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6573 -1.2459 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1756 0.8167 -1.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7034 -0.9227 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9188 -0.9557 1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7481 -1.8793 -0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8531 0.7936 -2.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4515 0.9350 -1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0827 -0.6424 2.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0768 2.0939 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5280 -0.0936 -1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4897 -0.2262 1.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2216 2.2244 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7703 0.0370 -1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1452 1.1961 -0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4822 1.3304 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7339 -0.8179 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7351 -1.1787 1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3476 -0.6689 0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7521 1.5403 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4530 0.8716 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8735 0.6966 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1055 -1.4317 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7756 0.3475 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3894 -1.4232 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0198 0.5936 1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1033 -0.9150 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7338 1.1017 1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1868 0.7957 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9809 1.2689 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3209 -0.6886 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5562 -2.3082 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4498 0.2525 -2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2349 1.8810 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6916 -1.1536 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9119 -1.5878 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5197 -0.2637 2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8983 -1.9615 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8945 0.0536 -2.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1037 1.7530 -2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0828 -3.7939 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0923 -1.6576 2.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6833 0.0507 3.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7877 2.9019 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 -1.0019 -2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1468 -0.2780 2.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8721 -0.8924 1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4774 3.1417 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4669 -0.7819 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3728 -1.2349 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1122 -0.7760 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7303 -2.2632 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6705 2.5651 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4384 1.5321 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1410 0.9075 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6600 0.9293 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9519 1.1463 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1379 1.1852 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8100 -1.2146 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0310 -2.5202 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5273 -1.0387 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7516 1.1929 1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3602 -1.5086 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5168 2.0885 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 16 1 0 0 0 0
3 51 1 0 0 0 0
4 16 2 0 0 0 0
5 22 1 0 0 0 0
5 30 1 0 0 0 0
6 9 1 0 0 0 0
6 31 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 26 1 0 0 0 0
8 31 2 0 0 0 0
9 26 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 23 1 0 0 0 0
20 54 1 0 0 0 0
21 24 2 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 25 2 0 0 0 0
23 58 1 0 0 0 0
24 25 1 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
27 32 1 0 0 0 0
27 33 1 0 0 0 0
27 60 1 0 0 0 0
28 29 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 35 2 0 0 0 0
29 36 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 34 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 37 2 0 0 0 0
34 38 1 0 0 0 0
35 37 1 0 0 0 0
36 38 2 0 0 0 0
36 72 1 0 0 0 0
37 73 1 0 0 0 0
38 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-methoxyethoxymethyl)piperidine-4-carboxylic acid
4.2 InChl
InChI=1S/C29H36ClN3O5/c1-20(2)16-23-8-9-24(17-25(23)30)27-31-26(32-38-27)22-6-4-21(5-7-22)18-33-12-10-29(11-13-33,28(34)35)19-37-15-14-36-3/h4-9,17,20H,10-16,18-19H2,1-3H3,(H,34,35)
4.3 InChlKey
LIVCREVOSRJFDS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC1=C(C=C(C=C1)C2=NC(=NO2)C3=CC=C(C=C3)CN4CCC(CC4)(COCCOC)C(=O)O)Cl
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
