3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 71 0 1 0 0 0 0 0999 V2000
1.3195 -3.0090 -2.0165 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.2493 -3.1502 0.4881 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8758 2.9157 -1.0198 P 0 0 0 0 0 0 0 0 0 0 0 0
-5.6106 0.9863 0.1308 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.2644 -1.9006 -0.8131 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5662 1.3765 -0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5252 -0.1516 -0.2416 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5837 0.4415 1.7864 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0605 -0.7043 1.8181 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2998 2.8621 -2.5794 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6022 3.5707 -1.0585 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8517 3.6068 -0.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6170 0.9452 -1.1343 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4792 0.3165 1.3190 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0355 2.3376 0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5958 1.4285 1.4195 N 0 0 1 0 0 0 0 0 0 0 0 0
1.1398 -0.5210 -0.3121 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4467 0.2865 0.6275 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1043 0.7297 0.2262 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3160 0.0006 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1772 -0.9762 -0.9310 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0345 1.6235 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0395 -1.4418 -0.1316 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6504 0.4576 -0.6496 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4405 0.5876 0.6575 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5321 -0.4824 0.7290 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8216 0.3138 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0565 -0.2331 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9421 -1.8739 0.4460 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4495 -2.8939 -0.4534 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8998 2.6822 1.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1736 -1.0341 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3115 -3.5185 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5376 -0.9987 -1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2082 -4.5796 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4314 -0.4801 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6995 1.4242 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1584 -1.0769 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5478 0.4217 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8878 -0.9957 -1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5474 1.8168 2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2450 2.4483 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2170 -1.4278 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3336 0.7255 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8552 1.5884 0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9873 -0.4852 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8636 1.0966 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5731 0.5740 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2400 -2.1405 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2798 -0.1286 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4382 -3.5242 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8301 2.5050 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0121 3.3962 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2819 3.1502 2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1703 -1.8149 0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4298 -1.3175 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8272 -3.4338 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3024 -3.0590 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4627 -4.5862 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1253 0.5585 2.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5621 -0.2527 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7707 -1.9745 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3232 -0.7542 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8130 -5.4878 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3911 -4.6551 0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8037 -4.5191 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5939 3.6877 -3.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6888 4.5412 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3279 1.6182 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1723 0.8524 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 29 1 0 0 0 0
2 35 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 12 2 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 15 2 0 0 0 0
5 21 1 0 0 0 0
5 29 1 0 0 0 0
6 24 1 0 0 0 0
7 26 1 0 0 0 0
8 25 1 0 0 0 0
8 60 1 0 0 0 0
9 28 2 0 0 0 0
10 67 1 0 0 0 0
11 68 1 0 0 0 0
13 69 1 0 0 0 0
14 70 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
16 31 1 0 0 0 0
17 23 1 0 0 0 0
17 28 1 0 0 0 0
17 50 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
18 27 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 28 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 30 1 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
26 29 1 0 0 0 0
26 46 1 0 0 0 0
27 32 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
29 49 1 0 0 0 0
30 33 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 34 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6R)-2-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4-hydroxy-6-methylsulfanyl-5-phosphonooxyoxan-3-yl] dihydrogen phosphate
4.2 InChl
InChI=1S/C18H35ClN2O11P2S/c1-5-6-10-7-11(21(3)8-10)17(23)20-12(9(2)19)14-15(31-33(24,25)26)13(22)16(18(30-14)35-4)32-34(27,28)29/h9-16,18,22H,5-8H2,1-4H3,(H,20,23)(H2,24,25,26)(H2,27,28,29)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1
4.3 InChlKey
SPZJAFHRZHRDNU-AWPVFWJPSA-N
4.4 Canonical SMILES
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)OP(=O)(O)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)OP(=O)(O)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
