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
-0.1741 2.8824 -2.0309 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.3364 2.3768 0.5543 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2700 -3.2524 -0.9381 P 0 0 0 0 0 0 0 0 0 0 0 0
3.2318 1.3615 -0.7626 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1451 -1.6824 -0.5899 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2361 -0.8478 1.8513 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2549 -0.6422 -0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2415 0.7329 1.8167 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7183 -3.2701 -2.4919 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2762 -3.7231 -0.9918 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1422 -4.0456 -0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0190 -1.2023 1.4187 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.3216 0.4124 -0.2974 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7070 0.1458 0.5877 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4388 -0.5892 0.2219 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5371 0.2801 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0417 0.5748 -0.8867 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4680 -1.2238 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8801 1.1948 -0.1105 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3330 -0.9021 -0.5830 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0838 -1.1111 0.7370 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0665 0.2776 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2798 0.2506 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2966 -0.1809 0.8132 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8841 1.2684 0.5066 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6544 2.6818 -0.4539 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4837 -2.5278 1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2440 1.6504 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1397 3.4203 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5934 1.7725 -1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4820 3.9175 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6089 0.9146 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1102 -1.3358 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8076 -0.1170 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2452 1.3286 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7710 0.6163 -1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7687 -2.0257 0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0127 -1.3413 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1187 1.1630 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9891 -1.2608 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4099 -2.1508 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1934 -0.5038 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8537 0.1200 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7531 -0.2315 1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4961 0.0280 -1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2093 1.6282 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6135 3.1982 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9292 -2.9328 2.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6741 -3.2346 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4020 -2.4802 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4615 1.8320 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1557 2.4346 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1800 3.0855 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1572 4.4958 0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3174 3.2895 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7505 -1.0147 2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5146 -1.5433 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6980 1.0251 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7004 2.7638 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4121 1.6341 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0867 3.8941 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6706 4.1008 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1919 4.7463 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9151 -4.1308 -2.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4788 -4.6772 -1.0959 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 17 1 0 0 0 0
4 25 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 56 1 0 0 0 0
7 24 1 0 0 0 0
7 57 1 0 0 0 0
8 23 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 18 1 0 0 0 0
12 27 1 0 0 0 0
13 19 1 0 0 0 0
13 23 1 0 0 0 0
13 45 1 0 0 0 0
14 16 1 0 0 0 0
14 18 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 23 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 19 1 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 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 24 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
24 25 1 0 0 0 0
24 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 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 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,3R,4R,5R,6R)-2-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-6-methylsulfanyloxan-3-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)15-16(29-30(25,26)27)13(22)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+/m0/s1
4.3 InChlKey
OZDNESASKLVYBG-OCXYYGTOSA-N
4.4 Canonical SMILES
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)OP(=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)O)OP(=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
