3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 71 0 1 0 0 0 0 0999 V2000
1.2824 1.2249 0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7043 1.0405 -0.7417 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4195 0.7546 -0.1678 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2328 4.4982 -1.2456 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1185 4.6642 -1.2728 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2370 0.4825 1.0537 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2618 3.1186 0.9598 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8530 -1.8206 -0.9709 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8485 -2.2502 1.7787 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9189 0.2488 2.6476 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3915 2.3109 -0.2425 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1056 3.3861 -1.0650 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3791 3.8524 -0.3592 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2373 2.6645 0.0757 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8746 -1.1719 -0.1569 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5610 0.1803 -0.7947 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4131 -0.9940 1.2637 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5818 -0.0080 1.2866 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4028 1.6145 0.8091 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1850 1.2966 0.5818 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8184 1.7463 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3641 2.2567 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5332 -0.5464 1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4650 -1.6952 1.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3216 -2.9701 1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1681 -3.4850 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3744 -3.9944 1.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4191 -3.4133 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2638 -3.9432 -1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4528 -3.2669 -2.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6654 -3.9778 -3.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5607 -1.8036 -2.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0442 2.7148 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3563 3.0019 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1389 4.4959 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7415 2.2176 -0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9876 -1.8157 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3512 0.0167 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6155 -0.6377 1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4600 -0.4602 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0599 2.0009 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4032 1.8153 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5425 2.5393 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4950 1.2867 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1675 1.8087 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7658 2.5369 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0561 3.1684 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0075 4.8374 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3622 4.1145 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8345 3.5187 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4554 -1.9692 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0905 -2.8585 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1560 0.6781 3.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6550 -0.8480 1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1953 -0.1741 2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3477 -1.4447 2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9573 -4.5234 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2486 -2.9397 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9357 -4.8068 2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1980 -3.5703 2.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8017 -4.4185 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6755 -2.3874 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3006 -4.0168 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0806 -5.0084 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6301 -3.5394 -2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5394 -3.8879 -4.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7052 -5.0451 -2.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2696 -1.2657 -2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4114 -1.3189 -2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8681 -1.6691 -3.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 12 1 0 0 0 0
4 48 1 0 0 0 0
5 13 1 0 0 0 0
5 49 1 0 0 0 0
6 19 1 0 0 0 0
6 23 1 0 0 0 0
7 14 1 0 0 0 0
7 50 1 0 0 0 0
8 15 1 0 0 0 0
8 51 1 0 0 0 0
9 17 1 0 0 0 0
9 52 1 0 0 0 0
10 18 1 0 0 0 0
10 53 1 0 0 0 0
11 12 1 0 0 0 0
11 21 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 2 0 0 0 0
24 56 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 29 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 30 2 0 0 0 0
29 64 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
4.2 InChl
InChI=1S/C22H38O10/c1-11(2)6-5-7-12(3)8-9-29-21-20(28)18(26)16(24)14(32-21)10-30-22-19(27)17(25)15(23)13(4)31-22/h6,8,13-28H,5,7,9-10H2,1-4H3/b12-8-/t13-,14+,15-,16+,17+,18-,19+,20+,21+,22+/m0/s1
4.3 InChlKey
YZJBMONDZNACEV-BFDALBJMSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC/C=C(/C)\CCC=C(C)C)O)O)O)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
