3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
0.0000 0.0000 0.4587 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6357 -0.0523 -1.2565 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6357 0.0523 -1.2565 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9568 -2.4452 1.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9568 2.4452 1.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7799 -1.8878 1.7575 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7798 1.8878 1.7575 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4455 0.7947 0.9743 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4455 -0.7946 0.9743 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3351 2.3158 -2.4208 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3352 -2.3158 -2.4207 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8461 -0.8196 -0.3455 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8461 0.8196 -0.3455 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7369 -1.7413 0.4891 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7369 1.7413 0.4891 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8395 -0.9637 1.2050 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8396 0.9637 1.2050 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5809 -0.0542 0.2232 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5808 0.0542 0.2231 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5989 0.7846 -0.6060 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5989 -0.7846 -0.6059 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3065 1.5817 -1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3065 -1.5817 -1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2085 -1.4760 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2087 1.4761 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2028 -2.4901 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2028 2.4902 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4291 -0.3915 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4291 0.3914 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2070 -0.6632 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2070 0.6633 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 1.4994 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0702 -1.4995 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8216 0.9226 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0321 2.2842 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8116 -0.9128 -2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0359 -2.2791 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4957 -1.7866 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4957 1.7866 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3946 -1.3841 2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3945 1.3841 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1421 0.2392 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1422 -0.2391 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6976 1.6795 -2.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8058 -2.8124 -3.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 14 1 0 0 0 0
4 38 1 0 0 0 0
5 15 1 0 0 0 0
5 39 1 0 0 0 0
6 16 1 0 0 0 0
6 40 1 0 0 0 0
7 17 1 0 0 0 0
7 41 1 0 0 0 0
8 18 1 0 0 0 0
8 42 1 0 0 0 0
9 19 1 0 0 0 0
9 43 1 0 0 0 0
10 22 1 0 0 0 0
10 44 1 0 0 0 0
11 23 1 0 0 0 0
11 45 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 16 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 22 1 0 0 0 0
20 32 1 0 0 0 0
21 23 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
4.3 InChlKey
HDTRYLNUVZCQOY-LIZSDCNHSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)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]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)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
