3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
-1.7024 0.7291 -0.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4817 -1.2102 0.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1498 -0.9530 1.3658 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2960 1.4095 -0.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9020 -2.6640 0.5287 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6024 3.1336 -1.4300 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7669 -3.0969 -0.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8453 -1.4516 -2.2129 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8815 0.3340 -1.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3598 -0.1382 1.6392 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0864 2.4221 1.6495 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1902 -0.6306 0.3579 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0924 0.8924 0.2680 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8414 -1.2511 0.7224 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9067 1.3099 -0.6051 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7188 -0.6955 -0.1539 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7182 2.8235 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8421 -1.6644 -0.0541 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5426 -1.1335 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1024 -1.2375 -0.8210 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5591 0.2133 -0.5885 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5407 0.7252 0.8580 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0751 2.1338 1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5761 -1.0532 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9933 1.3155 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6169 -1.0868 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0454 0.9789 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8605 -1.0276 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5086 3.1972 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5985 3.3356 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9238 -1.4087 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2441 -1.7261 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6614 -0.0848 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9292 -1.9126 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9343 0.8765 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8262 -0.6049 2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3863 1.0508 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1002 -2.8319 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5301 0.7168 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4982 4.1003 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9741 -3.3600 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6233 -2.3915 -2.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1083 1.2787 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4821 2.9196 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2385 -0.1734 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
3 36 1 0 0 0 0
4 13 1 0 0 0 0
4 37 1 0 0 0 0
5 14 1 0 0 0 0
5 38 1 0 0 0 0
6 17 1 0 0 0 0
6 40 1 0 0 0 0
7 18 1 0 0 0 0
7 41 1 0 0 0 0
8 20 1 0 0 0 0
8 42 1 0 0 0 0
9 21 1 0 0 0 0
9 43 1 0 0 0 0
10 22 1 0 0 0 0
10 45 1 0 0 0 0
11 23 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
4.2 InChl
InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9+,10-,11+,12+/m0/s1
4.3 InChlKey
AYRXSINWFIIFAE-UDKQPYHCSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)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
