3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 69 0 1 0 0 0 0 0999 V2000
2.1200 -0.2936 -0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5677 0.9637 0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3469 0.1081 -0.9476 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4668 -0.3204 0.5340 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1288 -0.8333 -3.0381 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1902 -1.8843 0.4388 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8276 -2.9022 0.5142 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1077 -2.4175 2.2293 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7078 0.3816 2.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9963 2.6782 -2.7730 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7714 -0.5099 2.2150 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 2.7009 -1.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2967 1.5116 2.5734 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2707 -2.1675 0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0079 4.1569 1.4187 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4458 -2.6335 -2.0676 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2906 0.1323 -1.3261 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4292 -1.0649 -1.7486 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4689 1.3465 -0.8597 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7142 -1.3202 -0.7641 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4665 -0.0278 -0.4397 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3354 -0.8733 -0.7109 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8609 -1.9697 0.2171 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4104 -1.3912 1.5195 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3934 -0.2547 1.2309 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7954 0.7595 0.2464 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0882 2.1880 -2.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5989 0.5363 0.3885 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8607 -0.2307 0.8182 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8129 1.8152 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3683 1.8395 1.1800 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0836 -1.5429 0.0398 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4829 2.8727 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2833 -1.3533 -1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9289 0.4538 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0352 -1.9748 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1429 1.9911 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4254 -2.0477 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9330 0.3264 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1528 -1.3616 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6611 -2.5187 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5973 -1.0600 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3268 -0.6681 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9412 1.2813 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7553 1.6252 -2.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6586 3.0350 -1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7391 0.8143 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7417 0.4094 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1756 2.3880 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6634 1.3530 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6089 -0.7023 -3.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4111 2.2997 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2607 -2.7128 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2016 -3.5722 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2687 -2.2529 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8276 -2.7426 1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8928 0.7835 2.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3509 2.6308 1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7920 2.9508 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6209 3.2236 -3.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4205 -0.8730 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1859 -0.7689 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6461 -0.8130 2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8542 3.3616 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5843 0.8582 2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0789 -2.4736 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7423 4.7823 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5752 -2.4834 -3.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 22 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 21 1 0 0 0 0
4 28 1 0 0 0 0
5 18 1 0 0 0 0
5 51 1 0 0 0 0
6 20 1 0 0 0 0
6 53 1 0 0 0 0
7 23 1 0 0 0 0
7 54 1 0 0 0 0
8 24 1 0 0 0 0
8 56 1 0 0 0 0
9 25 1 0 0 0 0
9 57 1 0 0 0 0
10 27 1 0 0 0 0
10 60 1 0 0 0 0
11 29 1 0 0 0 0
11 63 1 0 0 0 0
12 30 1 0 0 0 0
12 64 1 0 0 0 0
13 31 1 0 0 0 0
13 65 1 0 0 0 0
14 32 1 0 0 0 0
14 66 1 0 0 0 0
15 33 1 0 0 0 0
15 67 1 0 0 0 0
16 34 1 0 0 0 0
16 68 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 27 1 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
26 30 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 31 1 0 0 0 0
28 47 1 0 0 0 0
29 32 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 33 1 0 0 0 0
31 52 1 0 0 0 0
32 34 1 0 0 0 0
32 55 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol
4.2 InChl
InChI=1S/C18H34O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h5-30H,1-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1
4.3 InChlKey
XJCCHWKNFMUJFE-CGQAXDJHSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(C(CO)O)C(C(CO)O)O)CO)O)O)O)O
4.5 lsomeric SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)CO)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
