3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-0.4815 1.4207 -0.8196 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8978 2.8509 -1.9785 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4454 -0.3311 1.9695 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6887 -0.2400 -0.4659 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9465 -0.0128 0.2967 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 1.1552 0.2020 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7415 -0.5523 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3771 0.0792 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3623 -1.9432 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0512 -1.2912 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8432 -1.9283 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3071 1.2961 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0834 0.3395 1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2344 1.8203 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3216 0.3926 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3142 -0.2832 1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7285 -0.2716 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5924 0.6560 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1629 -1.1890 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9299 0.6664 0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5003 -1.1787 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3839 -0.2508 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0862 -1.2050 -1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1733 0.1160 -1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6774 -0.6666 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5028 0.4590 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8864 0.7807 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2373 -2.3039 -2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8335 -2.6486 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6413 -1.9502 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1237 -1.1892 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2422 -2.9485 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3989 -1.3605 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4190 1.6409 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7825 2.0411 -0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1159 -0.9129 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2506 1.3753 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4834 -1.9168 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6134 1.3915 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7859 -1.9185 -1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5677 -1.0528 -2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1538 -1.0524 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9710 -2.2270 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 14 2 0 0 0 0
3 13 2 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
15 16 2 3 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(4-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
4.2 InChl
InChI=1S/C17H20N2O2S2/c1-21-14-7-5-13(6-8-14)11-15-16(20)19(17(22)23-15)12-18-9-3-2-4-10-18/h5-8,11H,2-4,9-10,12H2,1H3
4.3 InChlKey
IQBDSEFFRGVQTG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CN3CCCCC3
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
