3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 0 0 0 0 0 0999 V2000
0.7684 2.9824 0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8027 -0.8896 -1.1180 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5200 3.4188 1.2759 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8008 2.1625 -0.1983 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6242 -0.8201 -0.6021 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4522 -2.1895 -0.7315 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2118 -5.5157 0.5829 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1198 2.3844 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7845 1.3047 -1.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1730 1.8316 1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4694 3.8667 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6010 2.6850 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3330 2.3301 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6693 -0.1474 -1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8284 0.5137 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4945 1.1647 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8570 -0.8926 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9988 2.3828 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2127 1.9392 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5283 0.9991 -1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9649 2.5483 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2806 1.6081 -1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1533 -2.0677 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2097 -1.5640 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3559 -3.1721 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0058 -3.0101 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9063 -4.4339 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7419 -4.0995 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0976 -5.3198 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8728 1.8500 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9744 1.5537 -2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7006 1.4778 -1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1866 1.9167 2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8934 0.7726 1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5007 2.3627 2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4963 4.0246 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3951 4.2645 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8125 4.4649 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2121 1.2449 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4084 2.6911 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1019 0.4597 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5987 1.1394 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6211 -0.8380 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0845 -1.5196 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9561 2.0743 1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7370 0.4004 -2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7504 3.1499 1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5644 1.4739 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4576 -1.6702 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0017 -0.9821 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1997 -2.5623 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4895 -2.0478 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9517 -4.6443 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7958 -3.9968 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6363 -6.2004 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 6 1 0 0 0 0
2 14 1 0 0 0 0
3 12 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 14 2 0 0 0 0
5 23 1 0 0 0 0
6 23 2 0 0 0 0
7 27 1 0 0 0 0
7 29 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 24 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
28 29 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-propan-2-yl-2-(4-propylphenoxy)-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
4.2 InChl
InChI=1S/C22H26N4O3/c1-4-6-17-8-10-19(11-9-17)28-15-21(27)26(16(2)3)14-20-24-22(25-29-20)18-7-5-12-23-13-18/h5,7-13,16H,4,6,14-15H2,1-3H3
4.3 InChlKey
ZVVXAODXPVWGMF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=CC=C(C=C1)OCC(=O)N(CC2=NC(=NO2)C3=CN=CC=C3)C(C)C
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
