3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
3.3793 0.5279 0.5285 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5764 -0.0428 -1.6020 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0442 1.6651 -1.0258 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7786 1.1064 1.7964 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3517 2.0959 -1.6132 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8638 0.2816 3.2072 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0220 -0.0596 -0.3796 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1709 1.2801 -1.2408 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6050 -4.1299 -0.2170 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9334 -4.0492 0.4418 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8052 3.1124 -1.3118 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7156 2.5137 0.6162 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0518 0.7980 -0.4837 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6707 1.2832 0.9174 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8282 0.7636 -1.3991 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4716 0.4878 1.4525 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7101 -0.0431 -0.7396 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9718 1.0520 2.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4745 -0.7200 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2605 -0.0572 -0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5722 -2.0874 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8564 -0.7652 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7569 -2.1307 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4568 -2.7980 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9496 -2.8522 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1504 -0.7384 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1793 -2.0488 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3461 0.1162 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5202 1.2263 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3084 -0.1812 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6493 2.0339 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4374 0.6261 1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6079 1.7336 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4977 -0.2028 -0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4492 2.3566 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0853 0.3654 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7426 -0.5644 1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0604 -1.0730 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7429 1.0100 3.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6357 2.0886 2.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7932 1.6741 -0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9873 0.1572 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9338 2.4074 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1893 0.3214 2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5086 -2.6166 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0656 -2.5796 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0437 1.5954 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2317 -4.5162 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7889 1.4734 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2017 -1.0215 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1744 0.3840 2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6394 3.5553 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2660 2.1542 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 41 1 0 0 0 0
4 14 1 0 0 0 0
4 42 1 0 0 0 0
5 15 1 0 0 0 0
5 43 1 0 0 0 0
6 18 1 0 0 0 0
6 44 1 0 0 0 0
7 22 1 0 0 0 0
7 26 1 0 0 0 0
8 20 1 0 0 0 0
8 47 1 0 0 0 0
9 24 1 0 0 0 0
9 48 1 0 0 0 0
10 25 2 0 0 0 0
11 31 1 0 0 0 0
11 52 1 0 0 0 0
12 33 1 0 0 0 0
12 53 1 0 0 0 0
13 14 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 18 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 24 2 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 46 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
30 50 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C21H20O12/c22-6-14-16(27)18(29)19(30)21(33-14)32-13-5-11(26)15-10(25)4-12(31-20(15)17(13)28)7-1-2-8(23)9(24)3-7/h1-5,14,16,18-19,21-24,26-30H,6H2
4.3 InChlKey
BIPHTXZNUUXTIC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC4C(C(C(C(O4)CO)O)O)O)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
