3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 64 0 1 0 0 0 0 0999 V2000
-1.7560 0.4711 0.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0201 -0.5750 -1.2155 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1220 2.8666 0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1613 -1.5671 -0.2381 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8795 2.0219 0.2457 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0885 -0.8573 0.7822 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9454 0.7199 -1.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2384 -3.3004 -1.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6828 -1.0163 1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4782 0.3287 0.9915 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8805 1.2358 -0.1262 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1737 -0.7103 1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3949 0.1621 0.2066 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3790 1.4670 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9852 0.1103 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8932 -1.9696 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1332 -1.7622 2.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5789 2.5983 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2920 -0.1223 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5121 0.6573 -0.7001 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6432 1.6716 -0.5286 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7870 -0.3762 -0.9290 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7751 1.1194 0.3369 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2051 -0.2616 -0.1646 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9952 -1.1830 -0.3626 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6592 0.7780 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3992 -2.5067 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3731 0.8725 1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9603 0.7469 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0012 -0.2080 2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4085 -1.6400 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3319 -0.4006 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2171 2.0662 0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0226 2.0753 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5077 1.0098 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3705 -0.7046 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1881 -2.8088 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7079 -1.4954 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8857 -2.4304 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0820 -1.1089 3.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4874 -2.6268 2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1553 -2.1446 2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4493 3.1619 0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1399 3.1948 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6512 2.5425 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0447 0.7306 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7728 -0.9763 -1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8579 1.0661 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0515 1.9306 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9740 -0.5507 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4855 1.0898 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7594 -0.1536 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5185 -1.4121 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8049 0.7360 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2191 1.7424 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8310 -2.3413 -1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1162 -3.0531 -0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4143 3.1877 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6108 -2.2917 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1692 2.0545 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6062 -0.9587 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4557 1.4740 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5166 -4.1350 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 20 1 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 21 1 0 0 0 0
3 58 1 0 0 0 0
4 22 1 0 0 0 0
4 59 1 0 0 0 0
5 23 1 0 0 0 0
5 60 1 0 0 0 0
6 24 1 0 0 0 0
6 61 1 0 0 0 0
7 26 1 0 0 0 0
7 62 1 0 0 0 0
8 27 1 0 0 0 0
8 63 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
22 26 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[(1S,4S,5R)-4-[(3S)-3,4-dihydroxybutyl]-3,3,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C19H36O8/c1-10-6-12(7-19(2,3)13(10)5-4-11(22)8-20)26-18-17(25)16(24)15(23)14(9-21)27-18/h10-18,20-25H,4-9H2,1-3H3/t10-,11+,12+,13+,14-,15-,16+,17-,18+/m1/s1
4.3 InChlKey
CTTZYKAMCSQZMI-NQKIFRMUSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](CO)O)(C)C)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
4.5 lsomeric SMILES
-
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
