3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-2.4266 -3.3647 -0.0721 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8991 1.9043 1.7294 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0202 -3.8653 1.2323 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7442 -3.6892 -0.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6583 3.7217 -1.1363 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4795 1.2110 1.4731 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0071 -0.7597 0.6818 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9092 1.4135 -1.0916 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2844 2.8362 0.3050 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3926 -0.9862 -0.8388 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5796 0.5032 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5921 0.3358 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2628 -1.6218 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0107 1.7664 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2364 2.7294 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0443 -1.1280 1.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1370 1.1934 -2.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6538 4.1732 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2148 -3.9247 -1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3686 0.7212 -1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3815 0.3327 -0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5864 -0.1313 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4557 0.7772 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8924 -1.4923 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6307 0.3248 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0677 -1.9446 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9367 -1.0363 0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9847 -0.6903 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1539 -2.2094 1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7762 -0.7301 2.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2276 0.4677 -2.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3352 2.1221 -2.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5139 4.2266 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7143 4.3366 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0637 4.9579 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2229 -3.6155 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4456 -3.5029 -2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2672 -5.0147 -1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2191 1.8392 0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2248 -2.2127 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3061 -3.0042 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8506 -1.3948 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1124 2.1072 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 14 2 0 0 0 0
5 15 2 0 0 0 0
6 25 1 0 0 0 0
6 43 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 20 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 3 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 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 27 2 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione
4.2 InChl
InChI=1S/C17H16N4O5S/c1-19-13-14(18-16(19)27(3,25)26)21(17(24)20(2)15(13)23)9-5-7-11-6-4-8-12(22)10-11/h4,6,8,10,22H,9H2,1-3H3
4.3 InChlKey
ZTQLCNOQWGSELY-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(N=C1S(=O)(=O)C)N(C(=O)N(C2=O)C)CC#CC3=CC(=CC=C3)O
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
