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
-2.5319 2.7500 0.1339 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7136 -1.6796 -0.3508 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6118 1.3704 1.7752 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9110 -1.3057 1.8076 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3048 1.2879 0.8364 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7520 2.7242 -1.6106 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9365 -0.2411 1.6927 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8797 -4.9471 0.8747 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6568 -3.9361 2.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2660 -4.5836 -1.9426 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8814 4.3960 -1.9692 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7451 -2.5192 -3.5999 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5146 -0.2419 0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6056 -0.5502 -2.4600 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2342 3.2655 1.0976 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 3.7475 0.3729 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4971 -1.5602 -1.0663 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0223 1.3213 0.2085 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8728 2.6729 -0.4901 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9340 1.1200 1.2630 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4334 2.8819 -0.9665 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5492 1.4423 0.7014 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7240 -4.2670 0.3823 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2504 -3.2487 1.4197 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1009 -3.5877 -0.9346 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2072 -2.3003 0.8281 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0085 -2.6217 -1.3755 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2319 4.2715 -1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3375 0.9924 1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0092 -0.3594 1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4770 -1.7645 -2.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6109 1.9554 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3064 -0.7542 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9083 1.5559 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2565 0.2064 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9301 2.5476 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4778 0.6895 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2670 2.0144 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7955 0.1003 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3665 0.2944 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4689 -0.6514 0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6105 -0.2634 -1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7127 -1.2093 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2836 -1.0152 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0179 0.5025 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1691 3.4766 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1395 1.7317 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1600 2.1440 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2768 0.7191 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9631 -5.0395 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1017 -2.6965 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0624 -3.0701 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -2.8617 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0865 -3.1266 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4276 5.0482 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8770 4.4338 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3334 1.9946 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4889 2.0232 -2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8085 -0.7978 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5695 -4.2841 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8961 -4.4413 2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4175 -5.0458 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5939 -1.8018 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7745 5.2883 -2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0562 -1.9742 -4.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9721 3.8341 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0400 2.7250 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8551 0.8728 -2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0387 -0.8105 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0497 -0.1100 -2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2271 -1.7927 1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8171 -2.0464 -0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
3 22 1 0 0 0 0
3 29 1 0 0 0 0
4 26 1 0 0 0 0
4 30 1 0 0 0 0
5 18 1 0 0 0 0
5 57 1 0 0 0 0
6 19 1 0 0 0 0
6 58 1 0 0 0 0
7 20 1 0 0 0 0
7 59 1 0 0 0 0
8 23 1 0 0 0 0
8 60 1 0 0 0 0
9 24 1 0 0 0 0
9 61 1 0 0 0 0
10 25 1 0 0 0 0
10 62 1 0 0 0 0
11 28 1 0 0 0 0
11 64 1 0 0 0 0
12 31 1 0 0 0 0
12 65 1 0 0 0 0
13 35 1 0 0 0 0
13 37 1 0 0 0 0
14 31 2 0 0 0 0
15 32 1 0 0 0 0
15 66 1 0 0 0 0
16 36 2 0 0 0 0
17 44 1 0 0 0 0
17 72 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 28 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 27 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 31 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 30 2 0 0 0 0
29 32 1 0 0 0 0
30 33 1 0 0 0 0
32 34 2 0 0 0 0
33 35 2 0 0 0 0
33 63 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 38 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 67 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 68 1 0 0 0 0
41 43 2 0 0 0 0
41 69 1 0 0 0 0
42 44 2 0 0 0 0
42 70 1 0 0 0 0
43 44 1 0 0 0 0
43 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C27H28O17/c28-7-14-16(31)18(33)21(36)27(42-14)43-23-13(41-26-22(37)19(34)20(35)24(44-26)25(38)39)6-12-15(17(23)32)10(30)5-11(40-12)8-1-3-9(29)4-2-8/h1-6,14,16,18-22,24,26-29,31-37H,7H2,(H,38,39)/t14-,16-,18+,19+,20+,21-,22-,24+,26-,27+/m1/s1
4.3 InChlKey
BXRZURIAJNIXTC-GNWJNHLCSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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
