3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
1.1478 0.7215 -0.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3899 -1.0309 -0.1148 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2983 -1.8893 -0.5596 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7848 0.8557 0.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7148 -2.8160 0.5115 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4230 3.4256 0.2044 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3541 -1.0832 0.1469 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5440 0.3670 -0.2980 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9384 -1.5741 -0.1558 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4054 1.2480 0.2215 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8879 -0.5746 0.3282 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5097 2.6753 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4235 -0.1505 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7596 -0.6990 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9177 0.2140 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2874 -0.3133 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4442 0.6127 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7858 0.0110 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5835 -1.2005 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5947 0.4085 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8242 -1.7660 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4097 1.2913 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8734 -0.5312 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4505 2.7037 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4395 3.1570 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2692 0.8467 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4259 -0.0699 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7330 -0.8211 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9106 -1.7046 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1848 -1.5440 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7464 0.8295 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8131 -2.6668 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9174 0.3443 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7613 1.2079 -0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4486 -1.2991 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2856 -0.4628 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6029 2.9858 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4339 0.7971 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3211 1.5819 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9513 -0.9435 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5994 0.6889 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8390 -0.1617 -1.3146 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 30 1 0 0 0 0
4 8 1 0 0 0 0
4 31 1 0 0 0 0
5 9 1 0 0 0 0
5 32 1 0 0 0 0
6 12 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 19 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 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
16 36 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 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1
4.3 InChlKey
JVAZJLFFSJARQM-RMPHRYRLSA-N
4.4 Canonical SMILES
CCCCCCOC1C(C(C(C(O1)CO)O)O)O
4.5 lsomeric SMILES
CCCCCCO[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 |
| 党参 |
root Pilose Asiabell |
Radix Codonopsis pilosulae |
7. 相关靶点
8. 相关疾病
