3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
0.8709 3.9670 -0.4873 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.8830 -2.9465 -0.7090 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9968 -0.6641 2.0308 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2169 -2.0908 0.1893 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2286 0.9156 0.7865 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8524 -1.4970 0.9981 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8503 -1.6908 -1.5598 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 0.3422 -1.1363 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1086 -2.2698 -0.7507 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6053 -0.2255 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1610 -2.9987 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0949 -0.5028 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2078 0.7410 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5409 -0.9707 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2208 -0.5586 -0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2045 -2.4316 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0149 -1.4325 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9346 1.5501 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8851 -2.3692 -1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1805 1.2169 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9572 1.6782 1.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7276 2.5831 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9650 1.2649 -1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5514 3.3310 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7886 2.0129 -1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5818 3.0459 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2623 -3.1686 1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2671 -3.9673 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0553 -1.0332 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9539 -0.1630 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4777 0.4259 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0348 1.3732 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5173 -3.2743 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8259 2.0808 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9029 1.9652 1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1872 1.0534 2.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5826 2.5744 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4748 2.8129 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1137 0.4662 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4030 4.1322 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0410 1.7785 -2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 9 1 0 0 0 0
2 16 1 0 0 0 0
3 14 2 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
4 19 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 16 2 0 0 0 0
6 17 1 0 0 0 0
7 15 1 0 0 0 0
7 19 2 0 0 0 0
8 15 1 0 0 0 0
8 20 2 0 0 0 0
9 17 2 0 0 0 0
10 14 1 0 0 0 0
10 15 2 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
24 40 1 0 0 0 0
25 26 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
4.2 InChl
InChI=1S/C17H15ClN6O2/c1-23-9-19-16-15(23)17(25)24(10-20-16)8-14-21-13(22-26-14)7-4-11-2-5-12(18)6-3-11/h2-3,5-6,9-10H,4,7-8H2,1H3
4.3 InChlKey
AWJBWNUUODWOKQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=NC2=C1C(=O)N(C=N2)CC3=NC(=NO3)CCC4=CC=C(C=C4)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
