3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
-1.9643 0.3236 -0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5507 1.1231 -1.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6167 -0.0942 0.4900 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0875 -1.4079 -1.2356 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3968 0.2537 0.8520 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8590 2.1804 1.9651 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1417 4.1644 0.6903 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6143 -2.6102 1.3420 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6786 -0.9025 1.9695 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5023 -0.1575 -0.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7933 -3.2040 0.0146 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2782 -1.4507 -0.4685 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9244 0.8842 -0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7633 0.4531 0.7024 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6595 1.8753 1.2577 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4069 0.1280 -0.2273 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4327 2.8859 0.1316 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4777 -1.0032 -0.0047 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7482 2.4463 -0.7431 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4292 -1.2020 1.1762 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7823 -0.5327 0.9243 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3502 -0.9439 -0.4355 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8204 -1.0270 0.5262 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3041 -0.7194 -1.5348 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8904 -1.8120 -0.2246 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5553 -0.8216 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1552 -1.2178 0.3551 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7769 0.2509 0.4522 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9273 3.3680 -1.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7940 -1.2306 -2.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7790 -0.2340 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1645 1.9398 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1616 -0.7935 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3475 2.9882 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6472 -1.7114 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6825 2.4723 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0060 -0.8197 2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6756 0.5585 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6683 -1.9925 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5623 -1.5059 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0888 0.3514 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8434 -1.6540 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1345 -1.7938 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7840 -0.2495 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3527 -1.6428 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3876 0.7849 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0335 3.3615 -2.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7569 3.0193 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1341 4.3978 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7010 -0.7122 -3.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0213 -1.0867 -3.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9985 -2.3062 -2.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9624 1.5165 2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6676 4.0834 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7531 -2.9938 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2823 -0.6169 2.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2309 0.7758 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8469 -3.3532 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0213 -0.9453 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9882 1.8401 -0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 16 1 0 0 0 0
3 26 1 0 0 0 0
4 18 1 0 0 0 0
4 24 1 0 0 0 0
5 23 1 0 0 0 0
5 28 1 0 0 0 0
6 15 1 0 0 0 0
6 53 1 0 0 0 0
7 17 1 0 0 0 0
7 54 1 0 0 0 0
8 20 1 0 0 0 0
8 55 1 0 0 0 0
9 21 1 0 0 0 0
9 56 1 0 0 0 0
10 22 1 0 0 0 0
10 57 1 0 0 0 0
11 25 1 0 0 0 0
11 58 1 0 0 0 0
12 27 1 0 0 0 0
12 59 1 0 0 0 0
13 28 1 0 0 0 0
13 60 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 29 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
23 40 1 0 0 0 0
24 30 1 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 28 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2S,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
4.2 InChl
InChI=1S/C17H30O13/c1-4-7(18)10(21)13(24)16(27-4)30-14-11(22)8(19)5(2)28-17(14)26-3-6-9(20)12(23)15(25)29-6/h4-25H,3H2,1-2H3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15-,16-,17+/m0/s1
4.3 InChlKey
NMPXPNSCHDVDQB-LGCLYOADSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC[C@H]3[C@@H]([C@H]([C@H](O3)O)O)O)C)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
