3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
3.0287 0.9685 -0.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7010 -2.6864 -0.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7268 2.1487 1.2571 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2489 0.0339 1.3443 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2707 -2.4865 0.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8513 4.0826 1.3427 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1934 5.2230 -1.1088 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4198 4.5556 -1.2099 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4293 -5.2405 -1.1026 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9106 -1.5663 1.5634 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9758 -0.6613 -3.1211 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1667 -0.5195 -0.8246 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4148 -1.4557 2.7325 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4143 0.2951 -0.3392 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1746 -0.3581 0.1683 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6656 -0.6940 0.2620 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4510 -1.3281 -0.7783 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8844 -2.1839 0.5236 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0852 -3.0327 -0.4671 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0325 1.9297 0.7120 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6328 3.2413 0.2090 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6896 3.9308 -0.7780 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2868 4.0737 -0.1860 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7930 2.7162 0.3332 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9497 -1.1165 -0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1993 -4.5217 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5417 2.8342 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2336 -1.2462 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2881 -0.7920 -1.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1491 -1.0489 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0931 -0.5955 -1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8117 -0.7248 -0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9310 -1.1772 1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3853 -0.9490 1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9081 -0.6480 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3530 -0.4005 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2757 -1.3979 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7953 0.8306 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6403 -1.1642 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1599 1.0644 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0826 0.0671 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7698 -0.4082 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1930 -0.3706 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8404 -1.1828 -1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5945 -2.4251 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4369 -2.8738 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6305 1.6027 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6047 3.0762 -0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6394 3.3600 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2952 4.8215 0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6484 2.0217 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7976 -4.7442 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2364 -4.8659 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8413 -0.2738 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3315 3.1987 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8461 1.8633 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4592 3.5149 1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5350 -2.2866 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5064 3.6445 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0865 5.1035 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3799 3.8837 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6136 -0.3416 -2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5127 -6.1841 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3087 -1.6127 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3533 -0.4326 -3.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9842 -1.0321 2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9503 -2.3657 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0893 1.6195 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3543 -1.9453 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4916 2.0279 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5395 1.1967 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 54 1 0 0 0 0
5 18 1 0 0 0 0
5 58 1 0 0 0 0
6 21 1 0 0 0 0
6 59 1 0 0 0 0
7 22 1 0 0 0 0
7 60 1 0 0 0 0
8 23 1 0 0 0 0
8 61 1 0 0 0 0
9 26 1 0 0 0 0
9 63 1 0 0 0 0
10 28 1 0 0 0 0
10 64 1 0 0 0 0
11 29 1 0 0 0 0
11 65 1 0 0 0 0
12 32 1 0 0 0 0
12 35 1 0 0 0 0
13 33 2 0 0 0 0
14 41 1 0 0 0 0
14 71 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 25 1 0 0 0 0
17 44 1 0 0 0 0
18 19 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 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 24 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 28 2 0 0 0 0
25 29 1 0 0 0 0
26 52 1 0 0 0 0
26 53 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 30 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
31 62 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 66 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 67 1 0 0 0 0
38 40 2 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 41 1 0 0 0 0
40 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C27H30O14/c1-9-19(32)22(35)24(37)27(38-9)41-26-23(36)20(33)16(8-28)40-25(26)18-13(31)7-15-17(21(18)34)12(30)6-14(39-15)10-2-4-11(29)5-3-10/h2-7,9,16,19-20,22-29,31-37H,8H2,1H3/t9-,16+,19-,20+,22+,23-,24+,25-,26+,27-/m0/s1
4.3 InChlKey
BGPMMCPSTAYIEL-UTKQBPCESA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)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
