3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
-3.4834 0.4853 -2.2933 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1218 -0.9723 0.6537 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1109 -2.5066 0.6044 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3414 2.3296 -1.8924 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1791 -0.6013 1.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1964 -1.6947 -1.7206 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7981 -0.0820 -0.6706 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6088 0.8056 -0.2890 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3552 -1.5000 0.4421 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6240 -1.2813 -0.7225 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7656 1.2102 -0.2289 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6079 -1.0253 -1.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3625 0.9823 -1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7556 0.4943 -1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0754 2.2479 0.8642 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5658 -0.0533 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9187 0.8187 -1.0188 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1583 -0.6068 -1.4237 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5482 1.4021 -1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3522 1.9505 2.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3190 -1.3967 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7433 3.6533 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3397 -1.3212 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7191 2.9168 3.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4261 -2.1762 1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5318 -1.2207 1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8379 -2.7392 1.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0301 -0.1189 2.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9963 -2.1652 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9974 1.6341 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1632 -1.3458 -2.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5717 -1.5305 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7444 1.0808 -2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3797 1.9350 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0997 0.8862 -2.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4745 0.7994 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1553 2.2328 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5789 1.2865 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3135 -1.2215 -1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9161 0.0537 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6037 0.9363 2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7354 1.9823 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3371 3.8031 0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1324 4.4236 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1996 3.8320 -0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2715 2.5840 4.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3478 3.9259 3.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8037 2.9641 3.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5823 -1.1429 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9841 -2.6697 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8421 -2.9515 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3151 -1.7899 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9928 -0.7607 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4270 -3.6513 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1461 -2.8812 2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5187 -1.9060 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5481 -0.5403 3.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3118 0.5333 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8675 0.5029 2.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 16 2 0 0 0 0
3 21 1 0 0 0 0
3 27 1 0 0 0 0
4 19 2 0 0 0 0
5 21 2 0 0 0 0
6 23 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 40 1 0 0 0 0
9 23 1 0 0 0 0
9 25 1 0 0 0 0
9 49 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
15 37 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 23 1 0 0 0 0
18 39 1 0 0 0 0
20 24 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-1-[(2S,3S)-3-methyl-2-[[(2S,3S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate
4.2 InChl
InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12-,13-,14-,15-/m0/s1
4.3 InChlKey
XGWSRLSPWIEMLQ-YTFOTSKYSA-N
4.4 Canonical SMILES
CCCNC(=O)C1C(O1)C(=O)NC(C(C)CC)C(=O)N2CCCC2C(=O)OC
4.5 lsomeric SMILES
CCCNC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)OC
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
