3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-2.4829 2.9444 -0.3829 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0687 -2.2906 -0.5390 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1076 -0.3794 0.3993 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1990 0.4533 -0.4362 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1237 2.2274 -0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2411 0.9994 0.2245 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 -1.3684 -0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9837 -0.9109 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1526 -1.8185 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3409 -0.3989 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3154 -0.4220 -0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1075 0.0397 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8930 1.0901 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2209 1.8716 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6501 -1.3227 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8956 -0.2509 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0098 2.2102 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6931 -2.6739 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2925 -1.1182 1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2718 -2.5998 1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5023 -2.0844 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8344 0.2786 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5819 -0.2271 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0334 0.1347 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9891 -1.2616 -1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4720 3.1635 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9213 2.8889 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0684 1.9892 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6157 2.6922 1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4829 -2.6549 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9939 -3.4817 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1558 -2.8601 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 26 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(cyclopropylmethyl)-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione
4.2 InChl
InChI=1S/C11H14N4O2S/c1-13-8-7(9(16)14(2)11(13)17)15(10(18)12-8)5-6-3-4-6/h6H,3-5H2,1-2H3,(H,12,18)
4.3 InChlKey
HFVIHTQZNWZYQZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=S)N2)CC3CC3
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
