3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
4.0606 -1.8751 -1.3749 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1299 1.2123 -0.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9036 -0.7583 0.6117 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1184 -2.6686 0.6254 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2166 -1.1154 -1.6591 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8137 0.8360 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8181 -1.1014 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 0.2423 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4109 -0.4232 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4247 -1.5046 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1240 1.9716 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8468 -2.0465 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4124 0.6504 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7305 2.3268 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4063 2.6923 1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1600 -1.6361 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4425 -0.2904 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6182 3.4018 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2939 3.7674 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8999 4.1222 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6194 -1.0802 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0166 -1.4236 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5461 -1.4136 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9155 -1.8034 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3247 -2.0828 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6468 -3.0984 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6411 1.6963 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5193 1.7771 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0583 2.4278 2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9646 -2.3659 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4660 0.0250 -0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0899 3.6783 -2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5134 4.3283 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5910 4.9593 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0293 -1.1510 2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5675 -1.8752 1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3056 -2.3989 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 25 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 9 1 0 0 0 0
3 21 1 0 0 0 0
4 10 2 0 0 0 0
5 21 2 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 26 1 0 0 0 0
13 17 1 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
15 19 2 0 0 0 0
15 29 1 0 0 0 0
16 17 2 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 35 1 0 0 0 0
24 25 2 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-oxo-2-phenylchromen-3-yl) thiophene-2-carboxylate
4.2 InChl
InChI=1S/C20H12O4S/c21-17-14-9-4-5-10-15(14)23-18(13-7-2-1-3-8-13)19(17)24-20(22)16-11-6-12-25-16/h1-12H
4.3 InChlKey
MMNUFNBTUPTYMR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)OC(=O)C4=CC=CS4
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
