3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 0 0 0 0 0 0999 V2000
-0.4478 -2.3526 0.4363 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5646 -1.4175 -1.4634 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2792 1.1454 -1.1877 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7582 2.5347 1.7378 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0039 1.7928 -0.6315 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9212 -2.9547 -1.8647 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6470 2.8161 -1.9516 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4655 -0.0571 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1044 -0.4152 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7199 -1.6870 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2325 -0.7348 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8879 -0.0450 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5750 -1.5927 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0152 0.1544 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0312 0.9409 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8592 -0.6081 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2891 0.1947 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5920 -1.0367 1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4356 -1.8093 1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2195 1.5617 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8467 1.1892 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3852 -2.0815 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0751 0.7865 0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3184 1.7228 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4096 1.9527 -1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7502 -0.4517 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5535 1.2414 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2159 -0.4315 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7651 -0.1057 -1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2510 -1.2193 2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2122 -2.5787 2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7570 0.6344 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2027 2.3472 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5744 2.8537 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2918 1.4088 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 22 1 0 0 0 0
3 14 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 34 1 0 0 0 0
5 21 1 0 0 0 0
5 35 1 0 0 0 0
6 22 2 0 0 0 0
7 25 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 15 2 0 0 0 0
9 17 2 0 0 0 0
10 11 2 0 0 0 0
10 22 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
13 16 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
15 20 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 21 1 0 0 0 0
17 29 1 0 0 0 0
18 19 2 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 21 2 0 0 0 0
23 24 2 0 0 0 0
23 32 1 0 0 0 0
24 25 1 0 0 0 0
24 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7-dihydroxy-3-(2-oxochromen-7-yl)oxychromen-2-one
4.2 InChl
InChI=1S/C18H10O7/c19-12-5-10-6-16(18(22)25-15(10)8-13(12)20)23-11-3-1-9-2-4-17(21)24-14(9)7-11/h1-8,19-20H
4.3 InChlKey
IBZKIELXVOINHR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC2=C1C=CC(=O)O2)OC3=CC4=CC(=C(C=C4OC3=O)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