3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 48 0 1 0 0 0 0 0999 V2000
2.4556 -0.7356 1.1364 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8909 0.8052 0.2431 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0523 1.7168 -0.9357 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4908 -0.9185 -1.9317 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7889 2.8610 0.4583 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0814 -3.3858 0.5984 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8254 1.0219 -0.7002 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1289 -0.4759 -0.6257 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2174 1.5126 0.6123 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9153 -1.2631 -0.1132 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0489 0.6321 1.0577 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2438 -2.7355 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2848 0.3609 0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4758 0.5543 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7813 0.1099 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9658 0.2696 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3060 -0.1405 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4999 0.0883 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8161 -0.2695 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0098 -0.0083 -0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1710 1.2560 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9939 -0.6443 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9969 1.5020 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0892 -1.2152 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7924 0.9469 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5665 -3.2232 -0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0253 -2.8454 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1852 -0.6983 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 0.9427 1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5398 1.6088 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3063 -0.0081 -0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7024 -0.9394 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9575 0.7022 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6508 1.5364 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7177 -0.8072 -2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0273 1.3167 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7897 -0.3289 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4040 3.1446 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4577 0.4285 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2628 -1.1995 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3800 -0.5155 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5235 1.1396 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3132 -4.3192 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9275 0.3196 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8079 -1.3262 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9459 -0.6051 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0654 1.0481 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9396 -0.2724 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
3 34 1 0 0 0 0
4 8 1 0 0 0 0
4 35 1 0 0 0 0
5 9 1 0 0 0 0
5 38 1 0 0 0 0
6 12 1 0 0 0 0
6 43 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14?/m1/s1
4.3 InChlKey
HEGSGKPQLMEBJL-RQICVUQASA-N
4.4 Canonical SMILES
CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O
4.5 lsomeric SMILES
CCCCCCCCOC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)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
