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
3.6990 2.0206 -1.2757 S 0 0 0 0 0 0 0 0 0 0 0 0
6.4032 -0.5263 0.0045 P 0 0 0 0 0 0 0 0 0 0 0 0
2.1793 0.9817 0.7363 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3211 -1.7815 0.9054 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0528 -0.6964 -0.8665 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9682 -2.6422 -1.1575 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6080 2.3383 1.8302 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5493 -0.5469 1.9253 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5450 -1.0803 -0.9975 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6583 1.0706 0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3752 -1.1782 1.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1493 -2.0650 0.4418 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.3004 0.0732 0.0612 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7518 -0.4470 0.0279 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4144 -0.9989 -0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4538 0.0723 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1001 0.4284 -0.0329 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5457 -1.9550 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1813 0.6636 0.7607 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3380 -1.0570 -0.3270 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6899 -1.2511 -1.0177 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9973 -0.0023 -0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8008 -0.5970 -0.1964 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3901 -0.4821 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4745 0.8674 0.1321 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4244 2.1553 1.0573 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6004 -3.3912 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1387 1.5189 -0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5568 2.9939 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3699 1.9656 -1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8265 3.5485 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8123 -0.1026 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9422 -1.3556 -1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1989 1.0638 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5476 0.1514 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0402 0.9489 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2231 -2.4617 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6973 -2.3648 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1094 0.1690 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5476 -1.4839 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6711 -0.8283 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8820 -0.4531 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9676 -0.3662 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8872 -1.1600 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3145 0.1410 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1889 1.1927 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4038 2.5486 1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5641 -3.4515 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6202 -3.6578 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1672 -4.1476 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2067 1.8858 0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2604 1.9901 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7959 4.0319 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3627 3.0096 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3793 2.6426 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8711 -1.3056 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2406 -3.0357 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3148 1.6462 -2.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4536 3.0568 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2813 1.5480 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6845 3.2856 2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9472 4.3903 -1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6955 3.5179 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9196 3.7117 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4638 -1.1707 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3995 1.4304 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 31 1 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 11 2 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 56 1 0 0 0 0
5 23 1 0 0 0 0
6 21 1 0 0 0 0
6 57 1 0 0 0 0
7 26 1 0 0 0 0
7 61 1 0 0 0 0
8 24 2 0 0 0 0
9 65 1 0 0 0 0
10 66 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 24 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 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 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 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 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 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-2-methylsulfanyloxan-3-yl] dihydrogen phosphate
4.2 InChl
InChI=1S/C18H35N2O9PS/c1-5-6-10-7-11(20(3)8-10)17(24)19-12(9(2)21)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,21-23H,5-8H2,1-4H3,(H,19,24)(H2,25,26,27)/t9-,10-,11+,12-,13-,14+,15-,16-,18-/m1/s1
4.3 InChlKey
NVNQOUOFMWKNLY-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)O
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)O
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
