3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 62 0 1 0 0 0 0 0999 V2000
0.1150 -1.0154 1.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0516 -0.0627 -0.5055 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1582 -0.7261 0.2747 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6354 0.3625 -0.2408 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1788 -2.3091 1.2206 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7348 2.3951 0.6363 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5596 -1.2033 -2.5210 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7292 1.6501 -1.9304 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1798 -1.9321 -1.5554 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9849 -3.6387 2.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3558 0.7466 1.2640 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7142 -0.1931 0.5896 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1592 4.0387 1.9915 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4502 0.0314 0.8287 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9487 -0.2532 0.8305 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9635 -1.7643 0.7412 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8035 -2.1273 1.6613 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4533 0.1972 -0.5527 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9186 0.0794 -2.0054 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1040 1.3917 1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4326 0.2703 -2.1206 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1955 -0.5774 -1.0944 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5787 -0.5388 0.3147 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0781 -3.3902 1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9487 0.7098 1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9746 0.0742 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4035 0.1229 -1.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5199 3.6871 1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8519 0.5894 -1.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2163 -1.2486 -2.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2433 4.6337 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3991 0.0700 1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8116 -2.1039 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1352 -2.2377 2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6585 1.2285 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3934 0.8245 -2.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9673 1.5800 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5062 1.4397 2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7506 -0.0058 -3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2466 -0.2701 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9641 -1.4044 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3555 -3.2830 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7473 -4.2553 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0878 -3.2772 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4808 0.6912 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6306 1.6363 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6011 -1.3091 -2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6903 1.7600 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7314 -2.4552 -0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7742 0.8575 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5709 -2.8626 2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6220 -0.0480 1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5419 -0.1152 -1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9878 1.5630 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1414 0.6888 -2.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5175 -1.2360 -3.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8075 -2.0123 -1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1670 -1.5590 -2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3166 4.4301 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8624 4.5309 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0730 5.6608 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 26 1 0 0 0 0
5 16 1 0 0 0 0
5 44 1 0 0 0 0
6 20 1 0 0 0 0
6 28 1 0 0 0 0
7 19 1 0 0 0 0
7 47 1 0 0 0 0
8 21 1 0 0 0 0
8 48 1 0 0 0 0
9 22 1 0 0 0 0
9 49 1 0 0 0 0
10 24 1 0 0 0 0
10 51 1 0 0 0 0
11 25 1 0 0 0 0
11 52 1 0 0 0 0
12 26 2 0 0 0 0
13 28 2 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
17 24 1 0 0 0 0
17 34 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 37 1 0 0 0 0
20 38 1 0 0 0 0
21 22 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 25 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 50 1 0 0 0 0
28 31 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3S,4R,5R)-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2-methylpropanoate
4.2 InChl
InChI=1S/C18H30O13/c1-7(2)16(26)29-15-12(23)10(5-20)30-18(15,6-27-8(3)21)31-17-14(25)13(24)11(22)9(4-19)28-17/h7,9-15,17,19-20,22-25H,4-6H2,1-3H3/t9-,10-,11-,12-,13+,14-,15+,17-,18+/m1/s1
4.3 InChlKey
SOFLHPFCJKLSJL-BUDFFRDRSA-N
4.4 Canonical SMILES
CC(C)C(=O)OC1C(C(OC1(COC(=O)C)OC2C(C(C(C(O2)CO)O)O)O)CO)O
4.5 lsomeric SMILES
CC(C)C(=O)O[C@H]1[C@@H]([C@H](O[C@@]1(COC(=O)C)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)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
