3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 66 0 1 0 0 0 0 0999 V2000
-1.6188 3.7216 0.7838 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4230 2.3175 -1.2635 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9764 -3.2145 -0.6161 P 0 0 0 0 0 0 0 0 0 0 0 0
2.5573 2.0132 0.7022 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5035 -2.0263 0.3421 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5773 -0.5353 1.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5865 -0.0579 0.2813 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6738 -0.0761 1.7862 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4553 -3.4603 -0.1254 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7647 -4.5059 -0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1442 -2.9689 -2.0872 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0360 -1.8935 0.4053 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.8103 0.8545 -0.1650 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0012 -0.6836 0.2287 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6440 -0.6722 -0.3076 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9311 0.1352 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4586 -2.1020 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5971 1.2041 0.0051 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2137 1.6743 0.4436 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8224 -0.2854 0.2884 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2600 -0.6797 -0.0577 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3891 -0.5251 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2470 0.2427 0.6579 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6668 0.0485 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9283 1.7225 0.3989 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0221 3.1758 0.1786 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2288 -3.0509 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8735 0.9215 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0957 3.5368 -1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2507 1.0858 -0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4525 4.0838 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0251 -0.3840 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2067 -0.8912 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8694 1.1505 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1584 0.2125 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7122 1.3557 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9225 -2.7661 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6209 -2.5152 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1442 1.5562 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1226 -0.9065 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4245 -0.6075 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0911 -1.1783 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3897 -0.8510 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1854 0.0454 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8898 0.8705 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5334 2.3023 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7119 3.7665 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1788 -2.8759 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2918 -3.2869 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5497 -3.9321 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9111 1.2414 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1810 1.5927 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0464 0.1375 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1002 4.6051 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1015 3.3513 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6180 2.9845 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1698 0.5596 0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2381 0.8093 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5791 2.1272 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9891 0.4592 -0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7137 4.6359 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2018 4.3040 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4696 4.4225 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8990 -4.1062 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6872 -5.3588 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 25 1 0 0 0 0
2 31 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 11 2 0 0 0 0
4 18 1 0 0 0 0
4 25 1 0 0 0 0
5 21 1 0 0 0 0
6 20 1 0 0 0 0
6 53 1 0 0 0 0
7 23 1 0 0 0 0
7 57 1 0 0 0 0
8 24 2 0 0 0 0
9 64 1 0 0 0 0
10 65 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
13 19 1 0 0 0 0
13 24 1 0 0 0 0
13 45 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 22 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 26 1 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 28 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
25 46 1 0 0 0 0
26 29 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6R)-2-[(1S,2R)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,5-dihydroxy-6-methylsulfanyloxan-4-yl] dihydrogen phosphate
4.2 InChl
InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)16(29-30(25,26)27)14(23)18(28-15)31-4/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10-,11+,12-,13+,14-,15-,16+,18-/m1/s1
4.3 InChlKey
ZMGZEXFHZBYORP-SUXZLHENSA-N
4.4 Canonical SMILES
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)OP(=O)(O)O)O)C(C)Cl
4.5 lsomeric SMILES
CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)OP(=O)(O)O)O)[C@@H](C)Cl
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
