3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
3.3026 0.9741 -1.0809 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1145 -0.3623 0.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9862 0.8716 0.5510 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8426 2.4955 1.3278 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5372 0.5328 1.5606 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0030 2.9311 1.7682 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7071 2.2117 -1.8803 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9605 0.6689 -2.3220 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5146 -0.1837 0.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0929 -2.2532 -0.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3670 -0.9420 -0.2847 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2314 2.6996 1.1483 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4334 3.7586 0.2184 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4191 0.8209 -2.0180 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8334 -4.5326 -1.6481 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2128 -5.5346 0.8691 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3096 0.6370 -0.1162 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8073 1.9343 0.5189 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1544 -0.1226 -0.7785 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5696 0.4190 -0.7395 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5905 1.6822 1.4065 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6141 0.7863 -1.7937 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9712 0.1986 -1.4105 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3566 0.5689 0.0252 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4586 0.8426 0.6781 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2020 0.2536 0.9892 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5918 -1.4805 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4803 0.7617 2.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7279 0.4013 0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1611 -0.7689 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5734 1.6080 0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8453 1.4208 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3897 -2.0183 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1771 0.1494 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7107 2.4968 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3790 -0.0547 -1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9695 -2.6969 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0779 -2.5211 1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9121 2.2903 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2458 1.0172 -1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -3.8782 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3458 -3.7024 1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9256 -4.3810 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7216 0.0133 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5841 2.6815 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7498 0.4551 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4644 -0.6740 -0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8882 1.1909 2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3056 0.4436 -2.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9424 -0.8939 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6310 1.6290 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8412 1.4309 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0438 -0.8311 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3718 -1.3770 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7435 -2.0119 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6064 1.8500 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6325 0.5411 3.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3780 0.3017 2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0856 1.8416 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2795 3.3791 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8180 2.5629 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6816 0.4101 -3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2751 -1.1262 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3541 -3.1161 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6410 -1.0457 -1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2079 -2.3044 -1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4021 -2.0114 2.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5868 3.1271 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1111 -4.0838 2.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5749 3.7838 0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8940 1.6677 -2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1346 -4.0372 -2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0921 -5.7277 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 18 1 0 0 0 0
4 59 1 0 0 0 0
5 25 1 0 0 0 0
5 29 1 0 0 0 0
6 21 1 0 0 0 0
6 60 1 0 0 0 0
7 22 1 0 0 0 0
7 61 1 0 0 0 0
8 23 1 0 0 0 0
8 62 1 0 0 0 0
9 24 1 0 0 0 0
9 63 1 0 0 0 0
10 27 1 0 0 0 0
10 64 1 0 0 0 0
11 30 1 0 0 0 0
11 34 1 0 0 0 0
12 31 2 0 0 0 0
13 35 1 0 0 0 0
13 70 1 0 0 0 0
14 40 1 0 0 0 0
14 71 1 0 0 0 0
15 41 1 0 0 0 0
15 72 1 0 0 0 0
16 43 1 0 0 0 0
16 73 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 21 1 0 0 0 0
18 45 1 0 0 0 0
19 27 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 25 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 26 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 28 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
32 34 1 0 0 0 0
32 35 2 0 0 0 0
33 37 2 0 0 0 0
33 38 1 0 0 0 0
34 36 2 0 0 0 0
35 39 1 0 0 0 0
36 40 1 0 0 0 0
36 65 1 0 0 0 0
37 41 1 0 0 0 0
37 66 1 0 0 0 0
38 42 2 0 0 0 0
38 67 1 0 0 0 0
39 40 2 0 0 0 0
39 68 1 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
42 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
4.2 InChl
InChI=1S/C27H30O16/c1-8-17(33)19(35)21(37)26(39-8)42-24-15(7-28)41-27(22(38)20(24)36)43-25-18(34)16-13(32)5-10(29)6-14(16)40-23(25)9-2-3-11(30)12(31)4-9/h2-6,8,15,17,19-22,24,26-33,35-38H,7H2,1H3/t8-,15-,17-,19+,20-,21+,22-,24-,26+,27+/m1/s1
4.3 InChlKey
SKOCCRDVSSOREC-SJDWQGFBSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)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
