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
-2.9277 -3.3090 -1.4458 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1256 -0.0287 -0.1049 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9304 -0.7540 -0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0584 -2.9588 0.1187 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9431 1.6444 1.0337 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1890 2.5712 -1.0026 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9152 -0.1524 1.7865 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5110 -3.1047 -1.6716 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6659 2.7817 -0.8428 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7886 4.6396 -0.6818 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1037 -0.2769 -0.1889 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6000 -1.3582 0.4311 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6721 -2.2208 -0.5899 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6419 -0.1666 -0.2359 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0091 -1.1942 0.7217 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2212 1.2680 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2236 -0.8340 2.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4711 1.6122 1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8137 0.6025 2.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6359 -0.6365 0.3792 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6875 -1.6401 -0.2791 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1331 0.7995 0.2212 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2422 -1.3823 0.1446 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6624 0.9030 0.6407 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0544 -2.2424 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0850 2.2910 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5203 -1.6359 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7140 0.6893 -1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9826 -0.4814 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9842 -3.5758 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6604 2.5969 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2677 -0.6448 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2754 -4.9448 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4597 3.4058 1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2888 3.7900 -1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1133 3.9473 -2.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2961 -0.3627 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4282 -2.1927 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6549 2.0317 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1408 1.3526 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6605 -1.5218 2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2829 -0.9632 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5487 1.6515 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0756 2.6123 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7235 0.7018 2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0853 0.8334 3.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7031 -0.8928 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7538 -1.5335 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2188 1.0446 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0987 -1.6146 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5543 0.6918 1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9665 -0.7176 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2676 -2.8877 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6232 3.0491 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9734 2.3060 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6040 -1.6698 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3690 -2.3385 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0429 -2.0146 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7890 0.4945 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2801 0.6568 -2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6650 1.7112 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3593 -1.6735 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1084 -0.4309 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2980 0.0584 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6867 -4.8670 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0137 -5.4355 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3616 -5.5443 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7914 3.8777 2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9990 4.1915 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1867 2.7660 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9480 3.8908 -3.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4946 4.9247 -3.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6769 3.1712 -3.4103 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-[[(1S,2S)-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+/m0/s1
4.3 InChlKey
ZMEBAEJTAVXJBS-ZDQRBUBASA-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
