3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
4.1674 0.1834 0.4844 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2185 1.1129 -0.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0095 -1.0328 -1.1371 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0645 -2.7616 0.7329 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0184 0.0092 0.5104 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6098 -1.0533 0.3870 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4740 -3.3551 -0.4087 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8998 -0.5354 0.5994 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8173 1.5577 2.2097 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4210 -0.1385 -1.7245 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0358 2.1755 2.6618 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2340 0.5904 -0.4787 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2704 -3.1806 -0.8249 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1025 -4.1760 -0.3641 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0571 5.1278 -1.2844 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8734 -2.0492 1.0563 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2154 -0.6284 1.5059 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9513 -2.0325 -0.1624 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9268 0.1783 1.6998 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5027 -0.2670 0.6935 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2920 1.2297 0.9258 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7475 -1.1195 0.0816 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7966 -0.7277 -0.5827 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7962 1.5681 0.8610 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3307 -0.2982 -0.5806 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2020 1.6309 2.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5459 3.0714 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6675 -0.8468 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2904 -1.3013 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6068 -1.8076 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8149 -2.0492 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1042 0.3691 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0582 -0.4943 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4019 -0.2388 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8367 -2.6165 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4933 -2.8745 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8766 1.6167 -0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5448 1.8962 -2.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9408 2.5175 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2773 3.0760 -2.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6733 3.6975 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3416 3.9767 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3895 -2.5937 1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8103 -0.6551 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4993 -1.7275 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3114 -0.2829 2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1283 -0.8313 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8573 1.8051 0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1221 -1.5557 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8932 -1.8153 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2637 1.1031 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9170 -0.4884 -1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4562 2.2327 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0082 1.7014 2.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9236 3.4927 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4732 3.2829 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0231 3.5918 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6358 -2.7481 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4598 0.1857 -0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9762 -3.6474 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0042 -1.4897 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3021 1.0752 2.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9856 -0.4981 -2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2329 3.1008 2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7359 0.7897 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5338 -3.4407 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5018 1.2106 -2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4277 2.3136 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1549 -4.2334 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7949 3.2887 -3.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7163 4.3907 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9938 5.6303 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 22 1 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
3 28 1 0 0 0 0
4 16 1 0 0 0 0
4 58 1 0 0 0 0
5 17 1 0 0 0 0
5 59 1 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
7 18 1 0 0 0 0
7 60 1 0 0 0 0
8 20 1 0 0 0 0
8 61 1 0 0 0 0
9 21 1 0 0 0 0
9 62 1 0 0 0 0
10 23 1 0 0 0 0
10 63 1 0 0 0 0
11 26 1 0 0 0 0
11 64 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 31 2 0 0 0 0
14 36 1 0 0 0 0
14 69 1 0 0 0 0
15 42 1 0 0 0 0
15 72 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 26 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
29 34 1 0 0 0 0
29 35 2 0 0 0 0
30 31 1 0 0 0 0
30 33 1 0 0 0 0
30 36 2 0 0 0 0
32 37 1 0 0 0 0
33 34 2 0 0 0 0
34 65 1 0 0 0 0
35 36 1 0 0 0 0
35 66 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 67 1 0 0 0 0
39 41 2 0 0 0 0
39 68 1 0 0 0 0
40 42 2 0 0 0 0
40 70 1 0 0 0 0
41 42 1 0 0 0 0
41 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,23+,26-,27-/m0/s1
4.3 InChlKey
JYXSWDCPHRTYGU-VYARGGPUSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)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
