3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 68 0 1 0 0 0 0 0999 V2000
2.6708 -3.5582 1.6174 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1664 0.0408 0.5243 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9095 -0.4513 0.1596 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1163 -2.6939 -0.3219 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6964 2.0367 -0.6303 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4997 2.3970 0.0917 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6649 0.4843 -1.8129 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7427 -3.0047 1.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5474 2.9383 1.3190 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7393 4.4842 1.0527 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6188 -1.3444 0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5624 -2.2264 0.7312 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0294 -1.4406 -2.5898 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0549 -1.2255 -0.1086 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5591 -0.3280 -0.2912 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4504 -0.6024 -1.4636 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7265 -1.4689 0.2964 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0093 1.0391 0.1199 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2364 -1.2397 0.0475 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5013 1.1135 -0.1452 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6129 -0.4023 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9675 -0.3902 -1.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1193 -0.1951 0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4972 0.4331 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1106 2.4142 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9461 -2.3147 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8623 -0.0029 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1425 -3.3605 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4316 2.9262 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2212 -0.1947 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4418 -4.6203 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0936 3.9108 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2045 3.5022 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6527 3.3442 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4995 -2.2274 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5329 -0.4265 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9516 0.3697 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8947 -1.5140 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1760 1.1438 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0002 -1.3281 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2902 1.0384 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3921 -0.8901 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1106 0.5712 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4836 -1.3594 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2202 0.1196 -2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4645 0.4464 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6309 -1.1590 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5875 0.5158 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0958 1.4518 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0690 -0.6036 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0659 -2.9537 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3507 3.2766 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0333 2.4954 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0180 -1.5630 -2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2393 -0.9672 -3.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3009 0.3830 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9818 0.1615 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3946 -1.2565 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5605 -5.2667 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2607 -5.1524 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7487 -4.3766 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7962 3.3931 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6464 4.6436 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3368 4.4396 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1907 2.9137 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0706 4.3251 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7664 2.7100 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 2 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 27 1 0 0 0 0
4 17 1 0 0 0 0
4 28 1 0 0 0 0
5 18 1 0 0 0 0
5 29 1 0 0 0 0
6 25 1 0 0 0 0
6 33 1 0 0 0 0
7 27 2 0 0 0 0
8 28 2 0 0 0 0
9 29 2 0 0 0 0
10 33 2 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
11 50 1 0 0 0 0
12 19 1 0 0 0 0
12 26 1 0 0 0 0
12 51 1 0 0 0 0
13 16 1 0 0 0 0
13 54 1 0 0 0 0
13 55 1 0 0 0 0
14 16 1 0 0 0 0
14 21 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
16 22 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 25 1 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 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 34 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 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-aminocyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C21H33N3O9S/c1-10(25)29-9-16-17(30-11(2)26)18(31-12(3)27)19(32-13(4)28)20(33-16)24-21(34)23-15-8-6-5-7-14(15)22/h14-20H,5-9,22H2,1-4H3,(H2,23,24,34)/t14-,15-,16-,17-,18+,19-,20-/m1/s1
4.3 InChlKey
JSUQXDLAAYLMNS-BYXVQRNISA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)NC(=S)NC2CCCCC2N)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)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
