3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
3.7588 -0.4068 -0.4402 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1494 1.6934 0.4116 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6510 0.0943 0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6544 -2.5723 0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7667 1.5780 -0.5143 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7478 -2.7685 -1.4117 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7800 2.4238 -1.8984 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6136 1.9193 -0.2349 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3700 -1.4384 0.3497 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5344 -2.8747 0.4733 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6500 -0.5765 -0.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2819 -0.2969 0.9259 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9918 -1.3575 -0.1411 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4074 0.9387 0.7151 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4822 -1.6243 -0.2333 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9386 0.5273 0.6265 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1477 -2.5584 -1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7958 1.5109 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1119 1.8774 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1009 0.9514 1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9616 1.1252 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2667 1.6846 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2779 0.7587 1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4170 0.9235 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0362 -0.4230 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5080 -0.4789 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2228 0.6994 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2432 1.9618 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1824 -1.6946 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6158 0.6690 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5758 -1.7225 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2911 -0.5434 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1042 -0.7192 1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3938 -1.0327 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5689 1.6784 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1115 -2.0882 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6478 0.0568 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6470 -3.5261 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4310 -2.1080 -2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7899 0.7612 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3088 -2.8730 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4548 1.0244 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5567 -3.3607 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6111 0.6772 2.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7937 1.9675 -1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8045 0.3296 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9111 2.9871 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1468 2.6139 -2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1750 1.5863 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1010 -2.6685 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5770 -2.7337 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9500 -1.4942 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 40 1 0 0 0 0
4 13 1 0 0 0 0
4 41 1 0 0 0 0
5 14 1 0 0 0 0
5 42 1 0 0 0 0
6 17 1 0 0 0 0
6 43 1 0 0 0 0
7 19 1 0 0 0 0
7 48 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 25 2 0 0 0 0
10 29 1 0 0 0 0
10 51 1 0 0 0 0
11 32 1 0 0 0 0
11 52 1 0 0 0 0
12 13 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 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 28 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 29 2 0 0 0 0
27 30 2 0 0 0 0
28 47 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 49 1 0 0 0 0
31 32 2 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
4.2 InChl
InChI=1S/C21H20O11/c22-6-15-18(27)19(28)20(29)21(32-15)31-13-2-1-8(3-11(13)24)10-7-30-14-5-9(23)4-12(25)16(14)17(10)26/h1-5,7,15,18-25,27-29H,6H2
4.3 InChlKey
WDYUWJVRWRQSLW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O)OC4C(C(C(C(O4)CO)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
