3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 0 0 0 0 0 0999 V2000
-0.1451 -2.3114 0.1125 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8721 -0.9252 -1.4789 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1044 1.2755 -1.0132 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1031 2.2621 0.0324 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3270 -2.4479 -2.1995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5335 2.9858 -1.5399 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6350 0.0678 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3299 -0.0533 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7141 -0.2708 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8194 0.1477 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3146 -1.6385 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9950 -1.5486 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4296 -0.7204 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6203 -0.5225 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3964 -1.3927 1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1967 -2.0750 1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1199 0.9421 1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4921 0.6732 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7208 -1.6907 -1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9465 0.4752 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9689 1.5432 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2847 1.6776 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2092 1.5420 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2778 2.0045 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9030 -0.6223 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9601 -0.1727 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0718 -1.7470 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9565 -2.9469 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6022 1.0615 2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0142 0.5584 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6456 0.1524 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6547 2.3554 2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1271 2.1038 0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4444 2.0460 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 19 1 0 0 0 0
3 10 1 0 0 0 0
3 24 1 0 0 0 0
4 21 1 0 0 0 0
4 34 1 0 0 0 0
5 19 2 0 0 0 0
6 24 2 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
10 14 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 13 2 0 0 0 0
12 19 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 22 2 0 0 0 0
17 29 1 0 0 0 0
18 21 2 0 0 0 0
18 30 1 0 0 0 0
20 23 2 0 0 0 0
20 31 1 0 0 0 0
21 22 1 0 0 0 0
22 32 1 0 0 0 0
23 24 1 0 0 0 0
23 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-3-(2-oxochromen-7-yl)oxychromen-2-one
4.2 InChl
InChI=1S/C18H10O6/c19-12-4-1-11-7-16(18(21)24-14(11)8-12)22-13-5-2-10-3-6-17(20)23-15(10)9-13/h1-9,19H
4.3 InChlKey
WNLKKLCKMRDNHF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC2=C1C=CC(=O)O2)OC3=CC4=C(C=C(C=C4)O)OC3=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
