3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 92 0 1 0 0 0 0 0999 V2000
-2.4682 -1.2390 0.6716 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4656 1.2159 0.7255 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5276 0.5496 -0.3936 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5099 -0.1296 0.9015 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6360 -0.5005 0.1683 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5691 -0.1152 -1.0860 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5984 0.1031 -0.9440 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4095 -0.0937 3.1740 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 -0.0152 3.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5620 2.5322 -1.6745 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5051 -1.1692 -0.3159 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4154 -2.4091 -1.7521 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2902 -2.6776 -1.7881 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4437 2.6454 -1.5308 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6335 0.9981 0.8938 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8578 -2.5058 -0.3855 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7345 2.4117 -0.4552 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6190 2.3467 -0.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7438 -2.2840 -0.3113 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6595 0.0899 1.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1235 0.4292 -0.8601 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4441 -0.2554 0.7648 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6258 -0.4629 2.0386 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5719 0.7536 -0.0410 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6333 0.4036 2.0282 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3927 0.2754 0.7068 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3366 1.9370 -0.6327 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6086 -0.7360 -0.0229 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2819 -1.9117 -0.7327 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4698 -0.7073 -0.4032 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6006 -1.4942 -1.3833 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6689 1.4848 -1.2302 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4455 0.5928 -0.2605 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5568 -0.3694 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4751 -0.0674 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6631 0.4014 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6771 -0.1223 -0.0430 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7048 0.0084 -0.2310 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5548 -1.2691 -0.5468 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5034 1.2311 -0.6855 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8205 1.3577 0.0796 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8461 -1.3443 0.2691 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4753 1.1700 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5722 0.0273 0.0997 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5356 0.0180 0.3732 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6487 -1.1039 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8840 0.7512 0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3768 -1.5226 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2237 0.1340 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3786 1.4529 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7830 -0.7475 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4854 2.7176 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3026 0.0075 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8287 -1.4141 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4454 -2.7369 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4257 -0.9138 -2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5055 0.9614 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7433 1.1878 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1216 -0.1423 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1750 -1.3904 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9557 -0.9603 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7660 0.4978 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2584 0.9162 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3673 1.1709 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2928 -0.4142 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3853 0.1553 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7658 -1.1679 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6899 1.1832 -1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6529 1.7225 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6029 -1.7042 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8686 1.9579 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7657 1.5536 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9841 -0.1762 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3609 -0.0732 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3374 -0.9979 1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1747 -2.0627 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6629 0.8400 3.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7403 -0.9361 2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3964 1.8560 -2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2312 -1.6825 -2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4772 -3.2064 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6276 3.1092 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6429 -2.6138 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5304 2.4576 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8029 2.0399 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5415 -2.3102 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1184 -0.7669 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8734 1.0082 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 28 1 0 0 0 0
2 24 1 0 0 0 0
2 26 1 0 0 0 0
3 26 1 0 0 0 0
3 34 1 0 0 0 0
4 28 1 0 0 0 0
4 36 1 0 0 0 0
5 33 1 0 0 0 0
5 35 1 0 0 0 0
6 30 1 0 0 0 0
6 38 1 0 0 0 0
7 33 1 0 0 0 0
7 37 1 0 0 0 0
8 23 1 0 0 0 0
8 77 1 0 0 0 0
9 25 1 0 0 0 0
9 78 1 0 0 0 0
10 27 1 0 0 0 0
10 79 1 0 0 0 0
11 38 1 0 0 0 0
11 46 1 0 0 0 0
12 29 1 0 0 0 0
12 80 1 0 0 0 0
13 31 1 0 0 0 0
13 81 1 0 0 0 0
14 32 1 0 0 0 0
14 82 1 0 0 0 0
15 43 1 0 0 0 0
15 45 1 0 0 0 0
16 39 1 0 0 0 0
16 83 1 0 0 0 0
17 40 1 0 0 0 0
17 84 1 0 0 0 0
18 41 1 0 0 0 0
18 85 1 0 0 0 0
19 42 1 0 0 0 0
19 86 1 0 0 0 0
20 44 1 0 0 0 0
20 87 1 0 0 0 0
21 45 1 0 0 0 0
21 88 1 0 0 0 0
22 23 1 0 0 0 0
22 34 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 27 1 0 0 0 0
24 35 1 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 32 1 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
29 31 1 0 0 0 0
29 55 1 0 0 0 0
30 31 1 0 0 0 0
30 36 1 0 0 0 0
30 54 1 0 0 0 0
31 56 1 0 0 0 0
32 33 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
37 39 1 0 0 0 0
37 43 1 0 0 0 0
37 65 1 0 0 0 0
38 40 1 0 0 0 0
38 66 1 0 0 0 0
39 42 1 0 0 0 0
39 67 1 0 0 0 0
40 41 1 0 0 0 0
40 68 1 0 0 0 0
41 44 1 0 0 0 0
41 69 1 0 0 0 0
42 45 1 0 0 0 0
42 70 1 0 0 0 0
43 71 1 0 0 0 0
43 72 1 0 0 0 0
44 46 1 0 0 0 0
44 73 1 0 0 0 0
45 74 1 0 0 0 0
46 75 1 0 0 0 0
46 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C25H42O21/c26-6-1-39-22(17(33)11(6)27)44-8-3-41-24(19(35)13(8)29)46-10-5-42-25(20(36)15(10)31)45-9-4-40-23(18(34)14(9)30)43-7-2-38-21(37)16(32)12(7)28/h6-37H,1-5H2/t6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16-,17-,18-,19-,20-,21?,22+,23+,24+,25+/m1/s1
4.3 InChlKey
LFFQNKFIEIYIKL-BLPAIIJASA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)OC2COC(C(C2O)O)OC3COC(C(C3O)O)OC4COC(C(C4O)O)OC5COC(C(C5O)O)O)O)O)O
4.5 lsomeric SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@@H]4CO[C@H]([C@@H]([C@H]4O)O)O[C@@H]5COC([C@@H]([C@H]5O)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
