3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-2.0240 -2.8195 -0.2089 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0343 -1.7869 1.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8599 1.2538 1.8623 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9776 -0.6017 0.7996 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1481 -0.4576 -1.4133 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8127 0.2323 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7026 -1.1658 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0286 0.8517 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4814 -1.8769 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7757 -1.9419 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7428 1.0291 0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0985 0.0549 -0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1388 2.2498 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9714 -1.3329 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2333 -2.7350 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8699 2.4168 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0656 3.0260 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4013 -1.1268 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4917 0.8775 -1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0582 1.5016 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3442 0.7260 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1839 1.6255 -2.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6983 -3.0249 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2095 0.6036 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0425 0.5095 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0639 2.7473 -0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1746 -3.7488 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0352 -2.3376 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8070 -1.9376 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0344 3.0218 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1636 4.1063 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1363 -1.2079 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3171 2.5536 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7191 1.1792 -3.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4737 2.6799 -2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1099 1.5859 -2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 9 2 0 0 0 0
3 21 2 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
4 32 1 0 0 0 0
5 18 2 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
10 23 1 0 0 0 0
11 16 1 0 0 0 0
11 24 1 0 0 0 0
12 14 2 0 0 0 0
12 25 1 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
14 29 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 17 2 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-2-(2-naphthalen-1-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one
4.2 InChl
InChI=1S/C17H14N2O2S/c1-11-9-16(21)19-17(18-11)22-10-15(20)14-8-4-6-12-5-2-3-7-13(12)14/h2-9H,10H2,1H3,(H,18,19,21)
4.3 InChlKey
KKPLVAUVHOSUPR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)NC(=N1)SCC(=O)C2=CC=CC3=CC=CC=C32
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
