3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
3.9465 1.5413 -0.8807 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8488 0.8983 0.5228 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8157 -1.6652 0.7611 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0148 2.6976 -1.2142 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3201 -2.3136 -1.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3483 0.0716 0.7558 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8973 -0.6494 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6096 0.4065 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4306 -0.5535 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8107 0.5469 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9092 -0.4252 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4971 0.6553 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7387 0.2640 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5284 -0.6249 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6398 -1.7211 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5687 1.6814 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0036 0.4119 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7046 1.5418 1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3250 1.3445 1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3387 0.6521 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7680 -1.3482 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0381 -1.7308 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7190 -0.6675 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2114 -1.0418 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6335 0.0281 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0626 -1.4637 -0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1452 -2.5700 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5286 1.2489 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1524 2.3853 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7135 2.0388 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1296 1.2823 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5941 -2.5737 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8031 -0.6796 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8895 -1.6859 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6724 0.3232 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8531 -1.5454 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 25 1 0 0 0 0
3 9 1 0 0 0 0
3 36 1 0 0 0 0
4 16 2 0 0 0 0
5 21 2 0 0 0 0
6 13 1 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 2 0 0 0 0
8 17 2 0 0 0 0
9 10 2 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
12 18 1 0 0 0 0
13 14 2 0 0 0 0
13 19 1 0 0 0 0
14 26 1 0 0 0 0
15 22 1 0 0 0 0
15 27 1 0 0 0 0
17 23 1 0 0 0 0
17 28 1 0 0 0 0
18 19 2 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
24 25 2 0 0 0 0
24 34 1 0 0 0 0
25 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-3-[(4-oxochromen-6-yl)iminomethyl]chromen-2-one
4.2 InChl
InChI=1S/C19H11NO5/c21-15-7-8-24-16-6-5-11(9-13(15)16)20-10-14-18(22)12-3-1-2-4-17(12)25-19(14)23/h1-10,22H
4.3 InChlKey
LTMGXTAOOSSQEL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)C=NC3=CC4=C(C=C3)OC=CC4=O)O
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
