3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 74 0 1 0 0 0 0 0999 V2000
2.4865 -3.2168 2.1530 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1275 0.1667 0.6932 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1403 -0.5726 0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2049 -2.7349 -0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0106 1.9307 -0.7520 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1058 2.5656 0.2024 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8151 0.2063 -1.9575 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9135 -3.0444 1.3982 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0304 2.8926 1.0843 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1736 4.7139 1.0493 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9627 -1.2942 -2.0637 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4206 -1.1043 0.4299 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3723 -2.0594 1.0593 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2916 -0.3535 -0.9900 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8530 -0.9125 0.3765 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7991 -0.0714 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2962 0.0079 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2214 0.8469 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7953 0.2860 1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7719 -0.3996 -0.2640 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9203 -1.4570 0.4408 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3219 1.0171 0.0973 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4313 -1.1594 0.2702 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8060 1.1607 -0.0790 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7549 -2.0688 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2971 2.5205 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9949 -2.3229 -2.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8102 -0.5841 -3.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0574 -0.2280 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2319 -3.4224 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8364 2.8179 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4404 -0.4612 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4157 -4.7378 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4888 3.7105 -1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7247 3.7292 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1988 3.6329 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7481 0.5897 -1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3423 -1.8791 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1033 0.3963 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4129 -0.9683 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0429 -0.4316 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7454 0.9539 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7766 1.8388 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3090 0.9820 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3454 -0.6408 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0600 0.9955 2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6702 -0.5583 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1554 -1.4500 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5632 1.1732 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1221 -1.2945 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5226 1.0368 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8603 -0.4218 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1170 -2.7834 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5145 2.6548 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7700 3.3263 -0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6093 -3.1229 -2.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2167 -2.8188 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9241 -1.9886 -2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5135 -1.2849 -4.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7235 -0.0780 -3.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0074 0.1592 -3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5700 -1.5185 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1719 -0.1881 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6095 0.1623 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6680 -4.5697 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2360 -5.2858 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5034 -5.3333 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7245 4.2466 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1159 4.4439 -0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1199 3.1179 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7032 3.2820 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5793 4.6205 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4022 2.9573 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 29 1 0 0 0 0
4 21 1 0 0 0 0
4 30 1 0 0 0 0
5 22 1 0 0 0 0
5 31 1 0 0 0 0
6 26 1 0 0 0 0
6 35 1 0 0 0 0
7 29 2 0 0 0 0
8 30 2 0 0 0 0
9 31 2 0 0 0 0
10 35 2 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
12 52 1 0 0 0 0
13 23 1 0 0 0 0
13 25 1 0 0 0 0
13 53 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 51 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
27 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 32 1 0 0 0 0
30 33 1 0 0 0 0
31 34 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
35 36 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,2R)-2-(dimethylamino)cyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C23H37N3O9S/c1-12(27)31-11-18-19(32-13(2)28)20(33-14(3)29)21(34-15(4)30)22(35-18)25-23(36)24-16-9-7-8-10-17(16)26(5)6/h16-22H,7-11H2,1-6H3,(H2,24,25,36)/t16-,17-,18-,19-,20+,21-,22-/m1/s1
4.3 InChlKey
ZMEBAEJTAVXJBS-RAKJYYOCSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)NC(=S)NC2CCCCC2N(C)C)OC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=S)N[C@@H]2CCCC[C@H]2N(C)C)OC(=O)C)OC(=O)C)OC(=O)C
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
