3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
-1.6134 0.8090 0.2036 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0056 -0.8819 0.2869 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6584 -1.9825 0.0546 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1720 0.3553 1.4557 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9485 -2.7380 -0.6447 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2415 3.5927 -0.5707 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0731 1.5024 -0.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6786 -1.0722 -0.4368 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9900 0.3484 0.0381 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2938 -1.5255 0.0257 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8446 1.2918 -0.3483 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2368 -0.4698 -0.3061 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0563 2.7069 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1021 -0.2402 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4003 -0.7347 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6340 -0.0823 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9235 -0.5705 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1699 0.0900 -0.2568 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4363 -0.3987 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7281 -1.1135 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9366 0.6861 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2985 -1.7517 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7391 1.3234 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1097 -0.4073 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7804 2.7937 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0955 3.0233 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0169 0.8451 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1115 -0.4642 -1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4579 -1.8258 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3771 -0.5340 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5276 -1.6667 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3098 0.1859 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9359 -2.5617 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6656 -0.3147 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5499 1.0068 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9995 -1.6602 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8662 -0.3378 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2265 -0.1241 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3958 4.4874 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4274 -0.1410 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3190 0.0846 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5504 -1.4824 0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8652 1.8986 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 31 1 0 0 0 0
4 9 1 0 0 0 0
4 32 1 0 0 0 0
5 10 1 0 0 0 0
5 33 1 0 0 0 0
6 13 1 0 0 0 0
6 39 1 0 0 0 0
7 18 1 0 0 0 0
7 43 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R,6R)-2-[(5S)-5-hydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C12H24O7/c1-7(14)4-2-3-5-18-12-11(17)10(16)9(15)8(6-13)19-12/h7-17H,2-6H2,1H3/t7-,8+,9-,10-,11+,12+/m0/s1
4.3 InChlKey
TUWUCUHEEAQPQK-KTWSDMTRSA-N
4.4 Canonical SMILES
C[C@@H](CCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)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
