3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 1 0 0 0 0 0999 V2000
-1.6803 0.2613 1.2718 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0258 -0.3376 -0.3171 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9347 -2.9921 -0.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7619 -2.6532 -0.7831 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4764 0.1080 -1.1254 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1309 -2.0166 -0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1302 2.3519 0.3320 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4283 2.8835 1.4036 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7222 -0.3260 1.6122 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4095 3.3819 -1.8929 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1207 -0.5532 0.2271 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7362 -1.9810 0.3343 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8419 -1.5692 -0.6357 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8688 -0.7886 0.7414 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6080 -0.3596 -0.0960 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6483 0.7560 0.3393 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1989 0.1949 0.1862 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3662 -0.6471 -0.3557 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2990 1.6918 -0.1702 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3802 1.9064 1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7447 -0.2147 0.1833 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3610 1.9745 -1.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9076 -1.0712 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1950 -2.4193 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4372 -1.3707 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2498 -1.1638 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2379 -0.6687 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1206 1.1659 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2106 0.1392 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3743 -0.6114 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1555 2.1595 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1086 2.3733 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8976 1.5717 1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9409 0.8354 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4764 -2.5944 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1305 -2.8593 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9260 0.4185 -1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2430 1.5316 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4657 1.6033 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9770 -1.0644 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8196 -2.1057 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1480 -2.0956 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1238 2.2281 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8458 2.4789 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5878 -0.0286 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2105 3.7184 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2241 0.3550 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 35 1 0 0 0 0
4 13 1 0 0 0 0
4 36 1 0 0 0 0
5 15 1 0 0 0 0
5 37 1 0 0 0 0
6 18 1 0 0 0 0
6 42 1 0 0 0 0
7 19 1 0 0 0 0
7 43 1 0 0 0 0
8 20 1 0 0 0 0
8 44 1 0 0 0 0
9 21 1 0 0 0 0
9 45 1 0 0 0 0
10 22 1 0 0 0 0
10 46 1 0 0 0 0
11 23 1 0 0 0 0
11 47 1 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 26 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
16 20 1 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 21 1 0 0 0 0
18 30 1 0 0 0 0
19 22 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R,5R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
4.2 InChl
InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1
4.3 InChlKey
VQHSOMBJVWLPSR-WUJBLJFYSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O
4.5 lsomeric SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)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
