3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 67 0 1 0 0 0 0 0999 V2000
-0.1626 3.1153 -1.9015 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.3084 2.4038 0.1503 S 0 0 2 0 0 0 0 0 0 0 0 0
5.4622 -1.7830 -0.0496 P 0 0 0 0 0 0 0 0 0 0 0 0
2.2394 1.2087 -0.9848 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3508 -1.9392 -0.6334 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4137 -0.6080 -0.4132 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4888 -0.9737 1.7328 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9008 -0.7622 1.2716 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7274 3.6570 -0.4178 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4034 -1.1215 1.0870 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4210 -1.8200 -1.3513 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8408 -3.0988 0.3177 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8025 -2.1301 0.0156 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.3164 0.3510 -0.6876 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5320 -0.6553 0.4534 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3683 -0.8722 -0.6031 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5124 0.1193 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1005 0.3411 -1.0318 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2664 -2.0976 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0668 0.9155 -0.2286 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4988 -1.1027 -0.6884 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3208 -1.2163 0.6023 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4731 -0.2076 0.5837 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9669 -0.2168 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9433 1.1929 0.2563 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1259 -0.4414 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0984 2.4580 -0.2351 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2922 -3.3102 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1754 1.2483 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2662 3.0261 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6044 1.6954 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4652 2.6244 1.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2864 -0.5325 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1861 -0.9838 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1999 1.0363 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9399 0.4008 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7928 0.3280 -2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6722 -2.8051 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6995 -2.3154 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0495 0.6428 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1258 -1.4715 -1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6642 -2.2473 0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9688 -0.1986 1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2385 -0.3638 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6425 -0.8483 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2741 1.5324 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6088 0.5669 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8119 2.8714 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1975 -3.3239 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6206 -3.3604 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6283 -4.2203 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9417 1.3947 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5032 1.8966 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6526 -2.8411 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2529 2.6435 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2345 2.7738 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2032 4.1186 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0405 -1.0648 2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8574 1.5967 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7319 2.7449 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3153 1.0984 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2067 3.4066 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8105 1.7013 2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5113 2.9361 2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0883 -1.6760 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0992 -2.5252 -1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 9 2 0 0 0 0
2 25 1 0 0 0 0
2 32 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 18 1 0 0 0 0
4 25 1 0 0 0 0
5 21 1 0 0 0 0
5 54 1 0 0 0 0
6 23 1 0 0 0 0
7 22 1 0 0 0 0
7 58 1 0 0 0 0
8 26 2 0 0 0 0
10 65 1 0 0 0 0
11 66 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
13 28 1 0 0 0 0
14 20 1 0 0 0 0
14 26 1 0 0 0 0
14 47 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 27 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 29 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
27 30 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 31 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 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
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfinyloxan-3-yl] dihydrogen phosphate
4.2 InChl
InChI=1S/C18H34ClN2O9PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(30-31(25,26)27)18(29-15)32(4)28/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+,32?/m0/s1
4.3 InChlKey
NEQHVQGMXRPASW-IMOWMNBMSA-N
4.4 Canonical SMILES
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)S(=O)C)OP(=O)(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)S(=O)C)OP(=O)(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
