3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 0 0 0 0 0 0999 V2000
-3.3398 0.4595 -1.3950 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5265 4.3084 -1.1578 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8208 0.7675 0.8346 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9415 -1.5895 0.5861 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2738 -2.5140 -0.3989 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1125 2.0163 0.4780 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6286 -0.2758 1.0603 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5801 0.8184 1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7895 3.2150 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3292 1.8975 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8624 -0.4127 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2940 4.4497 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8457 3.1633 -1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4763 -0.4032 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5842 -1.5741 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8147 -1.5524 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9223 -2.7234 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5359 -2.7169 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6825 -3.9738 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6514 -1.5212 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3158 -0.2256 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5431 0.7916 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1333 -4.0417 -1.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7271 -0.0617 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9445 0.4016 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8986 -0.0150 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1566 0.7029 -1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1103 -0.1333 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3412 0.5777 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3207 0.1651 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3928 0.9162 2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6664 0.7242 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8761 3.1243 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5822 3.3400 2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7866 1.0562 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3975 1.7548 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2266 4.6289 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8397 5.3355 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0631 3.1022 -2.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7629 3.2993 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0262 -3.6147 -0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5359 -4.1037 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0426 -4.8428 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9195 1.7763 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2770 -4.0035 -2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6714 -4.9768 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8000 -3.2107 -2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3415 -2.2983 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1803 1.0255 -2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1058 -0.4548 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2904 0.8061 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2521 0.0734 1.2013 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 12 1 0 0 0 0
2 13 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 15 1 0 0 0 0
4 48 1 0 0 0 0
5 20 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 24 2 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 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 41 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
19 43 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 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 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 49 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 30 2 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-4-one
4.2 InChl
InChI=1S/C23H22N2O4S/c1-2-14-11-15-21(27)17(23-24-18-5-3-4-6-19(18)30-23)13-29-22(15)16(20(14)26)12-25-7-9-28-10-8-25/h3-6,11,13,26H,2,7-10,12H2,1H3
4.3 InChlKey
BMMGUQIYTKVFJE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC2=C(C(=C1O)CN3CCOCC3)OC=C(C2=O)C4=NC5=CC=CC=C5S4
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
