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
-0.3598 1.0432 -0.0612 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4352 -1.0036 -0.5851 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3254 -0.5476 -0.3321 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3060 2.4420 -1.5210 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6082 3.0043 0.4766 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7528 1.4427 -0.3421 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0553 1.8233 1.6156 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2486 -0.4742 1.7372 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9705 -0.3798 -0.0168 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9740 -3.1391 1.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9681 -2.8601 -1.6721 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2065 0.3514 -0.9771 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0182 0.8439 -0.3754 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5354 1.0726 -1.2083 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8508 1.6089 0.6533 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4482 0.9784 0.0127 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3435 1.3275 0.4808 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5671 -0.4720 0.4850 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6147 -0.1731 0.3711 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1851 -1.1236 0.6293 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6888 -0.8182 -0.6628 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2842 -2.6133 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8595 -2.3335 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7097 0.3165 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2048 1.2433 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0512 0.6250 -2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5375 1.3550 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0900 1.6316 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7354 1.8660 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1773 -1.0420 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4799 -0.6406 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6166 -0.6465 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8871 -0.4257 -1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 -3.1588 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8072 -2.7905 1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6144 -2.7914 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8778 -2.6193 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8023 2.8332 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6514 3.1482 0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2776 1.5000 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9965 1.6184 1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1659 -0.1967 1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0979 0.0262 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5193 -2.9686 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0694 -2.5806 -1.4278 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-[(2S,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-BTLHAWITSA-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
