3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
3.3212 0.6241 0.4577 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2537 -4.3141 0.5663 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3481 -1.9466 0.6984 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7918 -1.1021 -1.6231 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8141 1.5973 -1.4707 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7273 2.8703 0.6719 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5976 3.5344 -1.3452 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7956 -4.2479 3.0421 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5682 -3.3653 1.8680 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1779 -4.3571 -0.7797 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5859 1.0276 -0.0944 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0737 5.6887 1.1296 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0019 2.4066 0.0408 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4047 4.5877 0.6938 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5806 -3.6155 -1.5463 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8484 -0.4117 -0.3732 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3055 -0.1057 -0.7277 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4266 1.2685 -1.3865 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6985 2.3384 -0.5727 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8250 -3.1357 2.1460 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1654 -3.1636 1.4138 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3390 -3.2310 1.1582 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1652 -4.4269 0.2212 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2858 1.8883 -0.2003 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2259 -4.3917 -0.4267 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7169 -1.7256 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5019 -5.6421 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3700 3.0340 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5505 1.9549 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8076 4.2801 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8333 2.1247 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5762 4.4523 0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3936 3.3693 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8553 3.5208 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9631 1.1674 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6281 2.3093 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6500 -0.0850 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5689 -0.6566 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3802 -0.6997 -1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2178 -1.8427 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0291 -1.8860 -2.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4368 2.7651 -1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9478 -2.4575 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2283 -0.4831 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9331 -0.1397 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0564 1.2411 -2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2702 2.5911 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7179 -2.2252 2.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9607 -3.2709 2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4117 -2.3075 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3165 -5.3602 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6949 1.8188 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3117 -3.5275 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2838 -1.6647 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1008 -2.5589 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4682 -6.5412 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5073 -5.5977 -1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7785 -5.7524 -2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2321 -1.0902 -2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1688 1.6465 -0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0955 3.3311 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5109 -4.1233 3.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6550 -2.5916 2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0412 -3.5413 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9392 0.9626 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4512 5.1177 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0405 5.6910 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7869 -0.1982 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6681 -0.2662 -2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9308 -2.2845 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8097 -2.3553 -3.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1678 2.0071 -1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5281 2.8433 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0353 3.7398 -1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2740 -3.9003 -2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 17 1 0 0 0 0
4 59 1 0 0 0 0
5 18 1 0 0 0 0
5 60 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 19 1 0 0 0 0
7 61 1 0 0 0 0
8 20 1 0 0 0 0
8 62 1 0 0 0 0
9 22 1 0 0 0 0
9 63 1 0 0 0 0
10 23 1 0 0 0 0
10 64 1 0 0 0 0
11 31 1 0 0 0 0
11 35 1 0 0 0 0
12 32 1 0 0 0 0
12 67 1 0 0 0 0
13 36 1 0 0 0 0
13 42 1 0 0 0 0
14 34 2 0 0 0 0
15 43 1 0 0 0 0
15 75 1 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
19 24 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
29 65 1 0 0 0 0
30 32 1 0 0 0 0
30 66 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 36 1 0 0 0 0
35 36 2 0 0 0 0
35 37 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 68 1 0 0 0 0
39 41 2 0 0 0 0
39 69 1 0 0 0 0
40 43 2 0 0 0 0
40 70 1 0 0 0 0
41 43 1 0 0 0 0
41 71 1 0 0 0 0
42 72 1 0 0 0 0
42 73 1 0 0 0 0
42 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C28H32O15/c1-10-18(31)21(34)23(36)27(40-10)39-9-16-19(32)22(35)24(37)28(43-16)41-13-7-14(30)17-15(8-13)42-25(26(38-2)20(17)33)11-3-5-12(29)6-4-11/h3-8,10,16,18-19,21-24,27-32,34-37H,9H2,1-2H3/t10-,16+,18-,19+,21+,22-,23+,24+,27+,28+/m0/s1
4.3 InChlKey
DDCXRGLXWQTCFL-ZREHCGJISA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)OC)C5=CC=C(C=C5)O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)OC)C5=CC=C(C=C5)O)O)O)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
