3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
0.2698 -2.7327 -0.8646 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6628 -0.5718 -1.1085 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8832 -0.5687 -0.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5156 1.2114 1.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3823 0.1385 0.2996 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6419 -2.1108 -0.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3106 -3.5791 2.1185 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3278 -0.4862 -1.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5239 2.6008 -1.3499 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4100 2.0682 -2.0953 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9405 3.5640 -1.8961 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0166 3.3805 0.7805 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4573 -0.4006 2.4215 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1015 -5.0361 -2.3785 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1293 3.6508 1.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0679 0.0431 0.9842 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2819 -1.5911 -0.1893 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4782 -2.1013 0.6173 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0966 -3.5338 0.9325 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9543 -0.0027 0.6082 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2255 -3.9416 -0.2552 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8224 -1.0000 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0657 0.4433 -0.3363 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5059 1.7502 -0.8565 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2307 0.5500 -0.4332 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8783 2.3279 0.4071 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6095 1.5911 -1.4865 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3635 2.7652 -0.8620 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4935 2.2776 0.0450 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9857 1.2138 1.0212 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4286 -1.0007 1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9898 -4.7155 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6455 3.1689 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1190 0.6277 1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6739 -1.5554 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9592 -4.1931 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6537 -4.5163 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4861 -0.2155 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1776 -1.8303 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0096 0.6420 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7732 1.5856 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5073 1.0115 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6010 2.9249 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2149 1.1376 -2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6715 3.4180 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3008 1.8922 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2489 1.6421 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7939 -1.9278 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6619 -1.2483 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4075 -5.6441 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8010 -4.1281 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3670 -2.1564 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8706 2.5704 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8756 4.0215 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0565 -4.5064 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6107 1.3785 2.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7394 -0.1694 2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6165 -1.3153 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9689 2.1308 -2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0568 1.2981 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4208 4.2928 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3027 3.7364 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7580 -1.0623 3.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6029 -5.5976 -2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9241 2.8787 1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6526 0.7503 0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 25 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 25 1 0 0 0 0
5 30 1 0 0 0 0
6 18 1 0 0 0 0
6 52 1 0 0 0 0
7 19 1 0 0 0 0
7 55 1 0 0 0 0
8 23 1 0 0 0 0
8 58 1 0 0 0 0
9 24 1 0 0 0 0
9 59 1 0 0 0 0
10 27 1 0 0 0 0
10 60 1 0 0 0 0
11 28 1 0 0 0 0
11 61 1 0 0 0 0
12 29 1 0 0 0 0
12 62 1 0 0 0 0
13 31 1 0 0 0 0
13 63 1 0 0 0 0
14 32 1 0 0 0 0
14 64 1 0 0 0 0
15 33 1 0 0 0 0
15 65 1 0 0 0 0
16 34 1 0 0 0 0
16 66 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 23 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
24 26 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 33 1 0 0 0 0
26 43 1 0 0 0 0
27 28 1 0 0 0 0
27 44 1 0 0 0 0
28 29 1 0 0 0 0
28 45 1 0 0 0 0
29 30 1 0 0 0 0
29 46 1 0 0 0 0
30 34 1 0 0 0 0
30 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16+,17-,18+/m1/s1
4.3 InChlKey
VAWYEUIPHLMNNF-UAEIHXJMSA-N
4.4 Canonical SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)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
