3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
-0.2931 -1.7726 -0.5925 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3958 1.2317 -0.8694 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2629 -1.5189 2.9810 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6810 -3.9246 2.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1847 -5.3010 0.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0349 -4.9547 -2.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7031 1.5541 2.7822 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4889 3.5650 1.7831 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7408 2.7336 -0.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2885 -0.8631 2.4681 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1950 -0.1845 1.7291 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9482 2.2331 -0.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5938 -1.0876 -3.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2664 0.5386 -3.3772 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4660 2.5284 -1.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5050 0.5227 0.3786 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0075 -2.2682 0.7181 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0350 -1.0741 1.6671 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0282 -3.3425 1.1089 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0676 -4.4562 0.0622 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2154 -3.8876 -1.3499 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1843 -2.7820 -1.5994 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2095 0.8689 0.5013 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7181 1.9867 1.4215 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7469 0.6032 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4254 -0.4676 1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1616 2.3638 1.0807 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3462 2.5944 -0.4189 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7694 1.4211 -1.2150 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0558 -0.1019 1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7372 1.2258 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6741 0.9441 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3880 -2.0973 -2.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8265 1.6609 -2.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6890 1.5549 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0766 1.2352 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1342 1.8086 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5414 1.4704 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8819 0.8291 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5328 1.7927 -1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2137 0.5104 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8648 1.4741 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2052 0.8330 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0026 -2.7032 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0401 -2.9372 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1783 -5.0936 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2326 -3.5012 -1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8369 -3.1859 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7715 -0.0589 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0779 2.8748 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8603 1.6009 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8617 3.5338 -0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3155 0.4926 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2915 -2.8065 -3.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3706 -1.6158 -2.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0360 -2.1073 2.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2172 -4.2893 2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2347 2.5397 -2.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8564 1.7941 -3.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9948 -4.7688 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1216 -5.2771 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2304 0.7394 2.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8947 4.2687 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1724 1.8897 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9010 2.4078 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4399 -0.6589 -3.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3085 0.7146 -4.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3771 0.2961 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1474 2.4702 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0141 2.6732 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1481 0.5823 1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2850 2.2913 -2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4742 0.0162 1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6279 1.7305 -1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0540 0.8179 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
2 29 1 0 0 0 0
3 18 1 0 0 0 0
3 56 1 0 0 0 0
4 19 1 0 0 0 0
4 57 1 0 0 0 0
5 20 1 0 0 0 0
5 60 1 0 0 0 0
6 21 1 0 0 0 0
6 61 1 0 0 0 0
7 24 1 0 0 0 0
7 62 1 0 0 0 0
8 27 1 0 0 0 0
8 63 1 0 0 0 0
9 28 1 0 0 0 0
9 64 1 0 0 0 0
10 26 2 0 0 0 0
11 30 2 0 0 0 0
12 31 1 0 0 0 0
12 65 1 0 0 0 0
13 33 1 0 0 0 0
13 66 1 0 0 0 0
14 34 1 0 0 0 0
14 67 1 0 0 0 0
15 35 1 0 0 0 0
15 69 1 0 0 0 0
16 43 1 0 0 0 0
16 75 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
18 26 1 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 33 1 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 27 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 31 2 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
29 34 1 0 0 0 0
29 53 1 0 0 0 0
30 32 1 0 0 0 0
31 32 1 0 0 0 0
32 35 2 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 68 1 0 0 0 0
37 38 1 0 0 0 0
37 70 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 71 1 0 0 0 0
40 42 2 0 0 0 0
40 72 1 0 0 0 0
41 43 2 0 0 0 0
41 73 1 0 0 0 0
42 43 1 0 0 0 0
42 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,6E)-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione
4.2 InChl
InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2/b6-3+,14-11+/t12-,13-,16-,17-,19+,20+,21-,22-,23+,26-,27-/m1/s1
4.3 InChlKey
IAVUBSCVWHLRGE-KUURSSTCSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1/C=C/C(=C\2/C(=C(C(=O)[C@](C2=O)([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](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
