3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-6.4746 3.0423 1.1764 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5808 -1.4402 -2.7609 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9130 -0.2958 -1.8822 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3344 2.1629 -1.9610 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2331 3.2407 -0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9150 0.1022 1.3726 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8170 -3.2336 -1.5447 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1522 -2.0458 2.0610 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.1402 -0.6463 -0.5025 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2476 -2.3124 -1.9332 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3945 -1.6119 0.6585 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1616 -0.2924 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3174 -1.7997 2.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7309 0.3289 1.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5649 -0.2983 3.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0769 -1.5219 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3622 0.2870 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4294 1.5418 1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7858 -3.4661 2.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0654 1.4719 -0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5794 2.0853 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9484 -0.7044 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0643 -2.4353 -1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0725 3.2848 -1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3026 -1.4502 -1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1934 0.2496 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8899 -0.6364 -2.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2156 1.5426 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1634 -0.1992 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2344 2.4097 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1823 0.6678 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2179 1.9724 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0665 -2.3520 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2074 -2.3129 2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1351 -2.1835 3.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4678 -0.1355 3.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7288 0.1905 3.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8497 2.0335 2.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5794 -4.1150 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1331 -3.6703 1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5799 -3.7592 3.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3535 -2.9075 -2.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5448 4.2080 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0651 3.3002 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1221 -0.1075 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8491 -0.9088 -2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0202 0.1896 -3.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5183 -1.5009 -3.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4526 1.8918 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1424 -1.2135 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2490 3.4236 -0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9417 0.3132 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 25 2 0 0 0 0
3 17 1 0 0 0 0
3 27 1 0 0 0 0
4 20 1 0 0 0 0
4 24 1 0 0 0 0
5 21 1 0 0 0 0
5 24 1 0 0 0 0
6 22 1 0 0 0 0
6 45 1 0 0 0 0
7 23 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 22 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 23 1 0 0 0 0
10 25 1 0 0 0 0
10 42 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
29 31 2 0 0 0 0
29 50 1 0 0 0 0
30 32 2 0 0 0 0
30 51 1 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-chlorophenyl)-6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-sulfanylidenepyrimidin-4-one
4.2 InChl
InChI=1S/C22H20ClN3O5S/c1-25-8-7-11-9-14-18(31-10-30-14)19(29-2)15(11)17(25)16-20(27)24-22(32)26(21(16)28)13-5-3-12(23)4-6-13/h3-6,9,17,28H,7-8,10H2,1-2H3,(H,24,27,32)
4.3 InChlKey
YCCMLVYKIKKETK-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C(=C2C1C4=C(N(C(=S)NC4=O)C5=CC=C(C=C5)Cl)O)OC)OCO3
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
