3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
-1.2619 -2.7975 2.2709 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5908 -3.3731 0.3937 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5606 -1.7649 -3.6507 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6211 -0.2626 1.3096 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9660 0.9841 2.9842 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8330 -0.3407 3.3493 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9499 -1.4364 1.4597 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4200 -2.6158 -0.4432 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2867 4.4995 -0.4915 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1105 -0.6419 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4393 1.0102 1.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2296 -1.0119 2.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7279 2.2008 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2246 -0.8338 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4758 -0.8217 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5048 -3.1889 2.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7135 -1.2127 -2.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9647 -1.2006 -1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0835 -1.3960 -2.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3838 -0.3952 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7449 2.7672 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9894 2.7796 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3618 -2.6054 1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5865 -1.4894 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9330 1.7306 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2041 0.8827 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3382 -0.6102 -1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9788 1.9455 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1128 0.4527 -1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0720 3.9070 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2162 3.9188 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7612 2.8669 -1.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6045 -1.9470 -4.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1566 -0.6864 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1730 -0.6723 0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6090 -4.2786 2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8040 -2.8218 3.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9739 -1.3457 -3.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0330 -1.3416 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2505 2.3421 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7817 2.3644 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4645 1.0791 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5079 -1.5948 -1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8296 2.9365 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8555 0.2722 -2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3412 4.3881 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1838 4.4096 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0389 2.7240 -2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2113 3.8123 -1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6751 2.9543 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0828 -1.0131 -4.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1580 -2.2388 -5.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9111 -2.7637 -4.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 23 1 0 0 0 0
3 19 1 0 0 0 0
3 33 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 11 2 0 0 0 0
6 12 2 0 0 0 0
7 23 2 0 0 0 0
7 24 1 0 0 0 0
8 24 2 0 0 0 0
9 30 2 0 0 0 0
9 31 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
13 21 2 0 0 0 0
13 22 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
15 18 2 0 0 0 0
15 35 1 0 0 0 0
16 23 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
20 24 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 30 1 0 0 0 0
21 40 1 0 0 0 0
22 31 2 0 0 0 0
22 41 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
25 32 1 0 0 0 0
26 28 1 0 0 0 0
26 42 1 0 0 0 0
27 29 2 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
32 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
4.2 InChl
InChI=1S/C24H20N6O2S/c1-16-3-5-17(6-4-16)22-26-21(32-29-22)15-33-24-28-27-23(18-11-13-25-14-12-18)30(24)19-7-9-20(31-2)10-8-19/h3-14H,15H2,1-2H3
4.3 InChlKey
KRIKILRRJCIWNB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=NOC(=N2)CSC3=NN=C(N3C4=CC=C(C=C4)OC)C5=CC=NC=C5
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
