3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
2.4984 0.6703 2.0425 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9707 -2.3507 -0.8686 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1504 -0.6989 -0.3932 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6530 -0.6485 0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0747 -1.9490 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3632 0.4068 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7078 -0.8879 1.5397 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2004 -1.6983 -0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4798 0.5792 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7624 -1.9063 1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2475 -0.5083 -1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6040 -1.5065 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6228 0.9199 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0436 -0.0919 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4821 0.0315 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1093 2.2246 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9236 0.2158 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4325 -0.8461 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6756 1.4091 -0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9857 2.5216 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3906 1.5178 -1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5764 -0.3457 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8194 1.9094 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7698 1.0320 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1277 -0.2786 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4887 -2.4133 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6112 -2.6731 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0979 1.3907 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8033 0.1220 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2073 -1.2679 2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7752 -1.3806 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7164 -2.6513 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1764 1.3084 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0661 1.0132 -1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4542 -2.0890 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3051 -2.8780 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9561 0.1311 -2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5274 -1.4677 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8070 3.0319 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2644 -0.5486 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2931 -1.9217 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9546 2.1069 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3495 3.5364 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0725 1.7457 -2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3162 -1.0288 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9721 2.9822 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6608 1.4216 1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 12 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 25 1 0 0 0 0
5 8 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 10 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 23 2 0 0 0 0
19 42 1 0 0 0 0
20 21 2 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1-benzylpiperidin-4-yl)-2,3-dihydrothiochromen-4-one
4.2 InChl
InChI=1S/C21H23NOS/c23-19-14-21(24-20-9-5-4-8-18(19)20)17-10-12-22(13-11-17)15-16-6-2-1-3-7-16/h1-9,17,21H,10-15H2
4.3 InChlKey
XWMHOCDNGHEUMF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1C2CC(=O)C3=CC=CC=C3S2)CC4=CC=CC=C4
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
