3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
3.3663 0.5804 1.3467 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8503 0.7313 -0.7915 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9842 -1.5448 -0.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2469 -2.4478 0.6823 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1192 2.0352 -0.4903 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5816 -0.3800 -1.0373 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7861 3.1858 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3010 2.0444 0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2417 4.5050 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7405 3.3263 1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3629 4.5653 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6171 0.7835 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8983 -0.4084 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5084 -0.4005 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6231 -1.5311 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8459 -1.5129 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9603 -2.6436 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5701 -2.6388 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7235 -3.8525 0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6243 -1.4844 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2920 -0.2300 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5179 0.7546 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9029 -4.8593 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7080 -0.0705 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9529 0.4462 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8670 -0.0908 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1848 0.7907 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0580 -0.2892 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3481 0.5844 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2879 0.0515 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8719 3.1430 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6134 3.1710 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7829 1.2143 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3651 1.9530 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7846 5.3450 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1883 4.6153 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6516 3.3535 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9293 3.3307 2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4215 4.6276 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8743 5.4687 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4576 0.7781 -2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7007 0.7144 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0592 -3.5094 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1833 -4.3456 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6922 -3.5873 1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8964 1.7081 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3210 -2.4537 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4632 -4.4275 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4509 -5.7363 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9353 -5.1991 -0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2395 1.2070 2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0224 -0.7048 -2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3120 0.8443 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2031 -0.1020 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 25 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 47 1 0 0 0 0
4 20 2 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 24 2 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
22 46 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 30 2 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one
4.2 InChI
InChI=1S/C24H24N2O3S/c1-2-15-12-16-22(28)18(24-25-19-8-4-5-9-20(19)30-24)14-29-23(16)17(21(15)27)13-26-10-6-3-7-11-26/h4-5,8-9,12,14,27H,2-3,6-7,10-11,13H2,1H3
4.3 InChIKey
JKIXLEKBXHMXTN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC2=C(C(=C1O)CN3CCCCC3)OC=C(C2=O)C4=NC5=CC=CC=C5S4
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
