3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
3.8165 1.5159 0.2426 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.2940 -0.5947 0.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8166 -0.3190 -0.4469 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6646 3.0570 -0.0383 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5025 2.0254 -0.3710 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8378 -1.9574 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2646 -0.5224 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9193 -2.9169 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3114 -2.5367 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7238 -1.1292 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5883 -0.1679 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4159 0.6306 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1531 1.8023 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0394 0.7903 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3343 3.0714 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1842 -0.3883 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0121 -1.1780 -1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7731 0.3303 0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3860 -1.2469 -0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1470 0.2613 1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9534 -0.5272 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9293 -2.1359 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6223 -2.1890 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9315 -2.8976 1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6730 -3.9418 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3063 -2.5807 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0537 -3.2649 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6018 -0.8049 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0094 -1.1613 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4027 -1.1505 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1256 4.0521 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5849 -1.7444 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1680 0.9387 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0091 -1.8627 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5764 0.8235 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5137 -0.0356 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 21 1 0 0 0 0
2 36 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
3 30 1 0 0 0 0
4 13 2 0 0 0 0
4 15 1 0 0 0 0
5 14 1 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
15 31 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenol
4.2 InChl
InChI=1S/C16H15N3OS/c20-11-7-5-10(6-8-11)19-15-14-12-3-1-2-4-13(12)21-16(14)18-9-17-15/h5-9,20H,1-4H2,(H,17,18,19)
4.3 InChlKey
BTIBWAOCLJARHL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC2=C(C1)C3=C(N=CN=C3S2)NC4=CC=C(C=C4)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
