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
-1.8240 3.1811 1.3122 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9024 1.7567 -1.4885 S 0 0 0 0 0 0 0 0 0 0 0 0
6.2494 -0.7682 0.3968 P 0 0 0 0 0 0 0 0 0 0 0 0
2.1601 1.2087 0.5366 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0198 -1.4002 1.0791 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9476 -0.9621 -0.5406 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7010 -2.7371 -0.6801 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1590 -0.7248 1.5613 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6624 0.7784 0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3919 -1.5814 -0.4085 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0694 -1.1791 1.8290 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7774 -2.1188 -0.0208 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.3530 0.5089 -0.2407 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6299 -0.7510 0.2128 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3255 -0.8130 -0.5152 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5421 0.1109 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2293 -2.1574 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0823 0.6318 -0.2173 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2173 1.1092 0.4232 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1884 -0.8971 -0.2485 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5554 -1.3231 -0.7888 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0358 -0.3701 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6714 -0.6413 0.0027 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2267 -0.3588 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4734 0.8804 0.0641 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3314 2.6469 0.4755 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1082 -3.2386 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3773 1.0631 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2853 3.2867 -0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7739 1.4540 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1212 3.4054 -0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5513 -0.6685 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9808 -0.8637 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3583 1.0162 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8363 0.4183 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6995 -2.9181 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4997 -2.3474 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1346 0.9871 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2203 0.7809 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4016 -1.3508 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6442 -1.0761 -1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7558 -1.0611 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1405 -0.4784 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6406 -1.0443 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5020 0.7336 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1664 1.2648 0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4917 3.0557 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0278 -3.1965 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2790 -3.2559 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4618 -4.1873 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3111 1.1686 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6641 1.7697 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5744 -0.8753 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3916 4.3752 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6693 3.1058 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0890 2.9261 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9714 -3.1449 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8617 1.3952 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9986 2.4812 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5292 0.7963 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3690 4.1061 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9389 3.4098 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1997 3.7443 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4003 1.1554 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2738 -1.6958 0.0054 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 6 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 20 1 0 0 0 0
5 53 1 0 0 0 0
6 23 1 0 0 0 0
7 21 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 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 20 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 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,3R,4S,5R,6R)-6-[(1S,2R)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-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)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/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
UFUVLHLTWXBHGZ-AVENPWRCSA-N
4.4 Canonical SMILES
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)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)SC)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
