3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 54 0 1 0 0 0 0 0999 V2000
-3.0727 0.7242 0.1985 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 -1.1263 0.0725 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3760 -1.6714 0.6637 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7037 1.0963 -0.1032 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8928 -2.7713 -0.4786 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1815 3.4388 -0.2204 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4028 -0.9324 -0.0761 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4830 0.5291 0.3651 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0139 -1.5145 0.1870 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3053 1.3307 -0.1941 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9150 -0.5886 -0.3346 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2993 2.7641 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5758 -0.3213 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7461 -0.9252 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9514 -0.1067 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2650 -0.7134 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4663 0.1222 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8114 -0.4566 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0079 0.4171 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3161 -0.1705 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5090 0.7197 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8059 0.1561 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6717 -1.0391 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4975 0.5786 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8800 -1.7087 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3401 1.3694 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9305 -0.5508 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2045 3.3048 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2052 2.7933 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6619 0.6923 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5952 -0.2604 -1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8214 -1.9550 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7458 -1.0011 1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9582 -0.0616 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8597 0.9229 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2513 -0.7760 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3668 -1.7363 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3634 1.1394 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4630 0.2092 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2436 -1.2692 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6967 1.0635 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0101 -2.6202 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9363 -1.4559 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7953 -0.5858 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0601 0.5105 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8668 1.4265 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2498 -0.2830 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4683 -1.1724 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3840 2.9469 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3531 1.7269 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5960 0.8162 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0082 -0.8396 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7630 0.0793 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6458 0.8073 0.2117 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 40 1 0 0 0 0
4 8 1 0 0 0 0
4 41 1 0 0 0 0
5 9 1 0 0 0 0
5 42 1 0 0 0 0
6 12 1 0 0 0 0
6 49 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 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 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C16H32O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h12-20H,2-11H2,1H3/t12-,13-,14+,15-,16-/m1/s1
4.3 InChlKey
JDRSMPFHFNXQRB-IBEHDNSVSA-N
4.4 Canonical SMILES
CCCCCCCCCCOC1C(C(C(C(O1)CO)O)O)O
4.5 lsomeric SMILES
CCCCCCCCCCO[C@H]1[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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 肉苁蓉 |
Desertliving Cistanche |
Herba Cistanches |
7. 相关靶点
8. 相关疾病
