3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
5.6322 -0.3861 -0.9919 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8979 2.5767 -0.6835 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4723 2.4925 1.5452 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0788 -0.9394 -0.4483 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8721 1.1025 0.3611 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2464 0.7938 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7772 1.2211 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5577 0.4325 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0971 0.7445 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8324 -0.6981 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0292 1.1764 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3818 2.1107 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6565 1.4416 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8331 -1.7340 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5125 -0.1512 1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6139 2.0721 -1.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2985 2.5354 -1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3492 0.6998 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1310 -0.0634 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8279 -0.6145 1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7445 -0.1899 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0192 -1.6918 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6904 -2.7678 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9388 -2.6844 -1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2676 -3.7605 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0821 -3.7187 -0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0399 -0.0684 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3442 1.6019 2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8702 -0.5175 2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3135 2.4171 -2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0040 3.2278 -2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2258 -1.8100 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0825 1.0182 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6345 1.7666 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1383 -1.3046 2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7685 -0.5504 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1207 -0.8954 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3171 -2.8141 1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9843 3.1777 -1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5733 -2.6515 -2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3799 -4.5654 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8286 -4.4910 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 12 1 0 0 0 0
2 39 1 0 0 0 0
3 13 2 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
4 32 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
5 34 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
11 18 2 0 0 0 0
12 17 1 0 0 0 0
14 22 2 0 0 0 0
14 23 1 0 0 0 0
15 20 1 0 0 0 0
15 29 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
18 21 1 0 0 0 0
18 33 1 0 0 0 0
20 21 2 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 25 2 0 0 0 0
23 38 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
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
4.2 InChl
InChI=1S/C21H16N2O2S/c24-18-11-10-13-6-4-5-9-15(13)16(18)12-17-19(14-7-2-1-3-8-14)22-21(26)23-20(17)25/h1-11,24H,12H2,(H2,22,23,25,26)
4.3 InChlKey
RVNSQVIUFZVNAU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C(C(=O)NC(=S)N2)CC3=C(C=CC4=CC=CC=C43)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
