3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 1 0 0 0 0 0999 V2000
1.0487 -3.1952 1.0773 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.0174 -1.2789 1.2474 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1728 -0.8893 -0.7232 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8308 1.6225 -1.2616 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4702 3.1042 0.4194 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8322 1.4917 0.2262 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3054 0.7151 -1.6233 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9661 2.0156 -0.0052 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.3530 -0.4288 0.1663 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7226 0.5157 -0.1541 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4047 0.7536 0.4910 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5541 -0.2562 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4094 1.9538 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0826 -0.3785 0.0597 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7997 -0.9576 -0.5285 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0797 1.1544 0.0662 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0815 0.0424 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4300 1.6855 0.5525 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3073 0.3643 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5647 1.0720 -0.2678 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4745 -0.4608 -0.3013 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7946 -2.5001 -0.5555 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3569 3.1907 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3018 -1.4385 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4916 -3.0742 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6731 -1.9050 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3295 -2.9183 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6766 0.4196 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0294 0.8454 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7894 -0.5668 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3266 -1.1551 -0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6559 2.1409 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9547 2.6687 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1994 -0.7117 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7351 -0.6499 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2834 1.5606 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8666 0.6401 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1760 0.2081 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5721 1.4627 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4982 1.4578 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4596 -0.6687 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1786 -0.8002 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6329 -2.8571 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2830 3.2229 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4907 3.2137 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7921 4.1048 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2068 -1.6155 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5452 -2.0543 0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6765 -2.6648 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4195 -4.1631 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3647 -2.8561 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4089 1.1360 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7302 3.4671 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7889 -1.7739 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8102 -2.9662 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4679 -1.3436 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5152 1.0682 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6491 -3.5885 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1241 -2.8762 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4207 -3.3276 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 21 1 0 0 0 0
2 27 1 0 0 0 0
3 14 1 0 0 0 0
3 21 1 0 0 0 0
4 16 1 0 0 0 0
4 52 1 0 0 0 0
5 18 1 0 0 0 0
5 53 1 0 0 0 0
6 20 1 0 0 0 0
6 57 1 0 0 0 0
7 19 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 41 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 22 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
17 24 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
21 42 1 0 0 0 0
22 25 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1
4.3 InChlKey
KDLRVYVGXIQJDK-AWPVFWJPSA-N
4.4 Canonical SMILES
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)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)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
