3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
2.5346 -0.4573 -0.5670 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7397 0.6856 1.3054 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8910 -1.6934 1.4516 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8247 -1.8117 -1.4358 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3375 0.6130 2.4254 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1552 -0.7755 -3.2707 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8468 0.9857 -0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2369 4.4907 -1.1163 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0355 -1.2007 1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1176 -0.8092 0.6388 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6857 -1.5735 -0.6128 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9068 -0.3169 1.4318 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6470 -0.7760 -1.4049 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8962 0.3852 0.5249 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1144 -1.5679 -2.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7168 1.3271 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5639 0.7803 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9811 2.5762 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5724 1.4746 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8728 -0.5349 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0273 3.2727 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3050 2.7230 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1442 -0.2490 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2589 -1.0147 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5407 -0.6808 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3612 -0.9449 1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0392 -0.8249 -1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6804 -1.3530 0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3583 -1.2329 -1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1788 -1.4969 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7806 0.0242 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2794 -2.5511 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4310 -1.1497 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0757 0.1609 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3362 1.3165 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6148 -2.4837 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9137 -1.8262 -3.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3228 -2.4375 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1846 -0.9501 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7633 1.3616 1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8259 -1.3002 -4.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9646 3.0290 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0888 3.2675 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5119 -1.9835 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1682 4.7168 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9926 -0.8336 2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4123 -0.6254 -2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3197 -1.5575 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7465 -1.3454 -2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2059 -1.8145 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 38 1 0 0 0 0
4 11 1 0 0 0 0
4 39 1 0 0 0 0
5 12 1 0 0 0 0
5 40 1 0 0 0 0
6 15 1 0 0 0 0
6 41 1 0 0 0 0
7 19 1 0 0 0 0
7 23 1 0 0 0 0
8 21 1 0 0 0 0
8 45 1 0 0 0 0
9 20 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
20 24 1 0 0 0 0
21 22 2 0 0 0 0
22 43 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-2-phenyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C21H20O9/c22-9-16-18(25)19(26)20(27)21(30-16)29-15-7-11(23)6-14-17(15)12(24)8-13(28-14)10-4-2-1-3-5-10/h1-8,16,18-23,25-27H,9H2/t16-,18-,19+,20-,21-/m1/s1
4.3 InChlKey
IRHAYEHCEVRWSB-QNDFHXLGSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
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
