3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 87 0 1 0 0 0 0 0999 V2000
-3.3347 -0.7659 1.0918 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0511 -1.4172 0.3639 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7996 0.9512 -0.3946 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9840 0.9214 1.9298 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8888 -1.0869 3.6971 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8275 2.5524 0.7593 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3857 0.1252 -0.1756 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6371 1.5707 1.4827 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6521 -1.0812 0.9416 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3388 2.1712 -0.2603 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2674 -2.8955 2.4637 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7643 -4.0594 0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9899 -1.2684 -1.9644 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1734 -2.5203 -4.1824 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5842 0.7012 2.1099 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3731 -0.7842 2.4033 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8353 1.1277 0.8472 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8855 -1.1412 2.3554 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0258 0.6582 0.5694 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2706 -0.7605 1.0834 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3863 0.6414 0.8690 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5304 0.9610 0.4719 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4330 -1.7742 0.3002 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7823 -0.1592 -0.2506 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6585 -2.6395 2.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5712 -3.1820 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4909 0.5921 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4801 1.4908 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1643 -0.6632 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1840 -0.1209 -0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5788 -0.4921 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8574 1.1343 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1731 -1.0196 -1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8088 2.8388 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2003 -1.6208 -1.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9656 3.8893 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1787 -1.4062 -2.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2801 -2.3608 -2.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2400 5.0100 -0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6410 -1.7240 -2.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2085 -3.7578 -2.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8830 5.3470 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4519 6.0176 -2.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2865 1.3152 2.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9339 -1.3865 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3500 0.7589 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3291 -0.6204 3.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5211 0.8150 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0312 -0.8116 2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8244 1.1492 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1055 1.1244 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7364 -1.8050 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0873 -0.1870 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0362 -2.9945 3.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1389 -3.2023 1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6070 -3.5321 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2166 -3.2198 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2754 0.4018 1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3879 -0.5677 4.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3664 2.9001 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2052 1.4677 2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8716 -1.0521 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7094 2.0471 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6343 1.8509 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4281 -2.0000 -1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1469 -3.8549 2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7318 2.8271 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0400 3.1030 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8641 -4.9478 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1292 -2.5788 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7770 3.7055 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1985 -0.4403 -2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7809 -1.5611 -1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7510 -0.7609 -2.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4593 -2.3577 -2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2678 -4.2580 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3003 -3.7218 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0091 -4.3996 -2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8130 4.8753 -0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0490 6.4302 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6782 5.0551 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2615 5.7160 -2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 6.9930 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4577 6.1260 -2.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9113 -3.0798 -4.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 27 1 0 0 0 0
4 15 1 0 0 0 0
4 58 1 0 0 0 0
5 16 1 0 0 0 0
5 59 1 0 0 0 0
6 17 1 0 0 0 0
6 60 1 0 0 0 0
7 24 1 0 0 0 0
7 31 1 0 0 0 0
8 19 1 0 0 0 0
8 61 1 0 0 0 0
9 20 1 0 0 0 0
9 62 1 0 0 0 0
10 22 1 0 0 0 0
10 63 1 0 0 0 0
11 25 1 0 0 0 0
11 66 1 0 0 0 0
12 26 1 0 0 0 0
12 69 1 0 0 0 0
13 31 2 0 0 0 0
14 38 1 0 0 0 0
14 85 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
17 21 1 0 0 0 0
17 46 1 0 0 0 0
18 25 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
19 48 1 0 0 0 0
20 23 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
23 26 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 32 1 0 0 0 0
28 34 1 0 0 0 0
29 33 2 0 0 0 0
29 35 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
34 36 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
35 37 2 0 0 0 0
35 70 1 0 0 0 0
36 39 2 0 0 0 0
36 71 1 0 0 0 0
37 38 1 0 0 0 0
37 72 1 0 0 0 0
38 40 1 0 0 0 0
38 41 1 0 0 0 0
39 42 1 0 0 0 0
39 43 1 0 0 0 0
40 73 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 0 0 0 0
41 78 1 0 0 0 0
42 79 1 0 0 0 0
42 80 1 0 0 0 0
42 81 1 0 0 0 0
43 82 1 0 0 0 0
43 83 1 0 0 0 0
43 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
4.2 InChl
InChI=1S/C29H42O14/c1-13(2)5-6-14-9-16(26(38)43-28-24(37)22(35)20(33)18(12-31)41-28)10-15(7-8-29(3,4)39)25(14)42-27-23(36)21(34)19(32)17(11-30)40-27/h5,7-10,17-24,27-28,30-37,39H,6,11-12H2,1-4H3/b8-7+/t17-,18-,19-,20-,21+,22+,23-,24-,27+,28+/m1/s1
4.3 InChlKey
QZOOTTKQAHWFEZ-METPAXRUSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=CC(=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C=C/C(C)(C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C
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
