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
0.4456 0.6216 1.5164 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0697 1.6463 -0.8361 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7299 -1.6550 1.0918 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5667 1.6866 3.2492 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9665 3.8456 1.9513 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4264 -0.0124 3.5416 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7672 -2.5863 3.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8188 -4.6562 2.5088 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6142 3.4555 -2.2094 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8591 0.6384 -1.1169 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2003 -5.2432 0.9891 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7122 -0.6664 -1.3363 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4714 -3.3727 -3.4912 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0252 -2.5841 -3.3201 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7044 4.3196 0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7832 0.8994 1.1028 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3142 2.0923 1.9026 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7788 1.2053 -0.4029 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6240 2.6172 1.3148 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4884 2.8499 -0.1912 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3342 -0.6913 2.0650 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1228 -0.9088 2.4731 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3625 -2.3468 2.9336 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7813 -3.3509 1.9380 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6651 -2.9933 1.5878 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4081 -0.0120 -1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8131 3.2695 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2283 -3.9118 0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0770 -0.2594 -1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4056 -0.8896 -1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2528 -1.3813 -2.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0735 -2.0124 -2.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7428 -2.2626 -2.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6643 -1.6190 -2.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1896 0.4220 -1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6322 -0.6231 -2.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1118 1.4436 -0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2980 1.7414 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8011 2.1172 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1684 2.7069 -1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6716 3.0826 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8553 3.3775 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4536 0.0499 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5610 2.8871 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0689 2.0126 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4324 1.9051 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7494 3.6343 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9893 -0.7516 2.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8005 -0.6661 1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9467 -2.5010 3.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3972 -3.3655 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2975 -3.0867 2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1839 4.2048 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5694 2.4876 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2188 0.9655 3.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2559 -3.6400 0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6264 -3.8650 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2602 4.4875 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2549 0.8900 3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8902 -3.4550 3.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7520 -4.9099 2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8490 -2.6989 -2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4701 3.7173 -2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7678 -5.2846 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2571 -1.3784 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6755 -0.8056 -2.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4808 -3.4460 -3.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5676 1.2580 -2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8897 1.9064 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0851 2.9313 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4228 3.6007 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4713 4.3943 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 17 1 0 0 0 0
4 55 1 0 0 0 0
5 19 1 0 0 0 0
5 58 1 0 0 0 0
6 22 1 0 0 0 0
6 59 1 0 0 0 0
7 23 1 0 0 0 0
7 60 1 0 0 0 0
8 24 1 0 0 0 0
8 61 1 0 0 0 0
9 27 1 0 0 0 0
9 63 1 0 0 0 0
10 29 1 0 0 0 0
10 35 1 0 0 0 0
11 28 1 0 0 0 0
11 64 1 0 0 0 0
12 30 1 0 0 0 0
12 65 1 0 0 0 0
13 33 1 0 0 0 0
13 67 1 0 0 0 0
14 34 2 0 0 0 0
15 42 1 0 0 0 0
15 72 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 43 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 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 27 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 25 1 0 0 0 0
24 51 1 0 0 0 0
25 28 1 0 0 0 0
25 52 1 0 0 0 0
26 29 1 0 0 0 0
26 30 2 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
32 33 2 0 0 0 0
32 62 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
36 66 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 42 2 0 0 0 0
40 70 1 0 0 0 0
41 42 1 0 0 0 0
41 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/t15-,16-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1
4.3 InChlKey
FYTOTHFWELWOCG-OAFKVUNRSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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
