3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-5.9346 -0.6144 -1.9447 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8056 1.7185 -0.2813 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7805 2.6743 0.0899 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1132 -0.1530 -1.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1637 0.3995 1.6612 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7340 -0.1625 -0.5520 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8898 -0.0112 0.5686 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9780 0.3685 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4479 0.4215 1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7586 -0.7331 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1630 -0.6345 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4261 0.0998 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6378 0.5896 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4887 1.6735 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2762 -2.0934 1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0693 -1.7064 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9516 0.7694 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8726 0.1367 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3896 -1.5448 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8302 -0.3074 -0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1280 -0.2216 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4340 -0.4989 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2115 -0.1702 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5935 -0.2663 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6742 1.4061 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3209 0.8222 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2297 -0.8992 -0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8066 -2.4165 2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4362 -2.8346 0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2081 -2.1269 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7760 -2.6911 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2839 1.7412 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0631 -2.3976 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3439 -0.3611 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5781 -1.0030 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3747 -0.6701 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9856 -0.0341 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 14 2 0 0 0 0
4 20 1 0 0 0 0
4 35 1 0 0 0 0
5 18 2 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
6 34 1 0 0 0 0
7 21 2 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 18 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
16 31 1 0 0 0 0
17 20 2 0 0 0 0
17 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
22 23 2 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(1,3-thiazol-2-yl)propanamide
4.2 InChl
InChI=1S/C16H14N2O4S/c1-9-11-3-2-10(19)8-13(11)22-15(21)12(9)4-5-14(20)18-16-17-6-7-23-16/h2-3,6-8,19H,4-5H2,1H3,(H,17,18,20)
4.3 InChlKey
DJFMBNZQMDNCAW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)O)CCC(=O)NC3=NC=CS3
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
