3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
0.1169 0.3338 0.0296 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7023 -0.3889 -1.3080 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5752 -0.6179 1.4201 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9706 -1.8994 -0.5318 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2250 0.6046 -1.8506 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9153 2.9434 0.0275 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6306 2.5000 0.9252 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1624 -0.2765 1.4350 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8492 2.5256 0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6953 -3.2183 1.5535 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3362 -3.0437 -1.2671 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2871 -0.1648 -0.6171 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9865 -1.2294 0.2622 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8787 0.7124 -0.9193 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2108 1.0190 -0.9362 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7401 1.8789 -0.4330 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6877 1.4524 0.6864 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4601 0.1936 0.2868 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5144 -0.8934 -0.2417 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8719 1.5389 0.3429 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5243 0.4018 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9900 -2.2755 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2752 -2.0967 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0115 -0.6682 -1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3876 1.0639 -1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6769 1.8473 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3377 2.2646 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1439 1.3066 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2095 0.4469 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8584 -1.2530 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1002 2.0047 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3799 -0.0232 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9239 0.7788 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5126 -2.8057 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2298 -1.8249 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8927 -2.5661 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9096 -1.8039 -1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1174 -2.7813 -0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7817 0.3037 -2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3275 3.1965 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1217 2.6597 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5053 -0.5382 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2257 2.8343 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0493 -3.8754 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8406 -3.7989 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 13 1 0 0 0 0
4 38 1 0 0 0 0
5 15 1 0 0 0 0
5 39 1 0 0 0 0
6 16 1 0 0 0 0
6 40 1 0 0 0 0
7 17 1 0 0 0 0
7 41 1 0 0 0 0
8 18 1 0 0 0 0
8 42 1 0 0 0 0
9 20 1 0 0 0 0
9 43 1 0 0 0 0
10 22 1 0 0 0 0
10 44 1 0 0 0 0
11 23 1 0 0 0 0
11 45 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
13 22 1 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
15 20 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
19 23 1 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4R,5R)-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
4.2 InChl
InChI=1S/C12H22O11/c13-1-5-7(17)8(18)9(19)11(22-5)23-10-6(16)4(15)2-21-12(10,20)3-14/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12?/m1/s1
4.3 InChlKey
SEWFWJUQVJHATO-PUVWEJBASA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)(CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O
4.5 lsomeric SMILES
C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)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
