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
1.0532 3.1936 -1.0853 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.0215 1.2754 -1.2449 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1735 0.8904 0.7233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8295 -1.6198 1.2644 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4712 -3.1054 -0.4109 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8336 -1.4935 -0.2168 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3074 -0.7101 1.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9650 -2.0135 0.0007 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.3512 0.4297 -0.1713 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7211 -0.5126 0.1447 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4028 -0.7526 -0.4973 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5521 0.2575 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4083 -1.9517 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0844 0.3785 -0.0605 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8007 0.9592 0.5243 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0809 -1.1544 -0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0797 -0.0401 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4319 -1.6869 -0.5469 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3070 -0.3616 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5654 -1.0723 0.2742 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4757 0.4606 0.3044 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7960 2.5018 0.5484 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3557 -3.1899 -0.6049 C 1 0 0 0 0 0 0 0 0 0 0 0
-6.3310 1.4210 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4909 3.0776 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6787 1.9024 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3336 2.9168 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6756 -0.4161 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0256 -0.8465 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3249 1.1575 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7872 0.5669 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9542 -2.6651 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6545 -2.1408 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2031 0.7097 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7343 0.6536 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2856 -1.5616 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1534 -0.1606 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8635 -0.6693 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5758 -1.4663 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4969 -1.4561 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4560 0.6677 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1786 0.8013 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6333 2.8597 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2820 -3.2221 -0.3898 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4888 -3.2147 -1.6925 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7915 -4.1031 -0.1852 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.2960 1.5414 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5536 2.0667 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6778 2.6701 2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4186 4.1666 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3631 2.8586 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4067 -1.1322 1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7320 -3.4690 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7319 1.8300 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8393 2.9484 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4947 1.3086 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5158 -1.0692 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6547 3.5845 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1270 2.8762 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4243 3.3277 -0.1158 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
M ISO 4 23 13 44 2 45 2 46 2
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]-4-propyl-1-(trideuterio(113C)methyl)pyrrolidine-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/i3+1D3
4.3 InChlKey
KDLRVYVGXIQJDK-ARPHVQDSSA-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
[2H][13C]([2H])([2H])N1C[C@@H](C[C@H]1C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl)CCC
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
