3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 65 0 1 0 0 0 0 0999 V2000
-1.9562 2.1784 -0.6264 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9673 3.3819 -1.1752 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0986 -0.1028 0.6775 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0131 2.6072 1.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4212 -0.2290 2.2335 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8066 2.9186 0.5150 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6479 -2.9029 -0.4778 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 -1.0234 0.7690 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5708 1.5955 0.8168 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9769 1.3107 -1.1489 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1791 -1.2533 -0.4465 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0827 2.2434 -0.3893 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1302 3.0525 0.1357 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1256 3.4103 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5927 2.2982 1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4568 2.7510 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9843 0.3687 1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3005 2.2006 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -1.3652 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2845 3.9188 -1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4052 1.1015 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7855 0.0061 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8118 -1.7302 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3897 -3.4540 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2751 -2.5238 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3812 -3.5785 1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2578 -4.8284 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6741 -2.4670 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0777 -1.3326 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9441 -1.6653 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8026 -2.8063 -1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2061 -1.6719 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0685 -2.4087 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1171 1.5085 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6742 3.9606 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5381 4.3560 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0693 3.5216 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2305 2.9862 2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 1.5957 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4383 0.7672 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8232 -2.1332 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8549 -1.2995 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5741 4.3915 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9953 3.1177 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2924 4.6757 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8943 2.0404 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7275 0.8369 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4819 0.2825 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8702 -0.1411 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6830 -1.8766 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3037 -3.0292 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1654 -1.6069 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4357 -2.2224 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5749 -4.2475 1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3278 -3.9928 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2122 -2.6388 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3134 -5.3159 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0825 -5.4832 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3135 -4.7469 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6927 -2.7805 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1975 -0.7560 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6955 -3.3795 -2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1918 -1.3617 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9471 -2.6725 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 16 2 0 0 0 0
5 17 2 0 0 0 0
6 18 2 0 0 0 0
7 24 1 0 0 0 0
7 30 1 0 0 0 0
8 30 2 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 21 1 0 0 0 0
10 40 1 0 0 0 0
11 22 1 0 0 0 0
11 30 1 0 0 0 0
11 50 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
19 23 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 28 2 0 0 0 0
23 29 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 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 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 31 1 0 0 0 0
28 60 1 0 0 0 0
29 32 2 0 0 0 0
29 61 1 0 0 0 0
31 33 2 0 0 0 0
31 62 1 0 0 0 0
32 33 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-O-benzyl 2-O-methyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pyrrolidine-1,2-dicarboxylate
4.2 InChl
InChI=1S/C22H31N3O8/c1-22(2,3)33-20(28)24-11-10-23-19(27)32-16-12-17(18(26)30-4)25(13-16)21(29)31-14-15-8-6-5-7-9-15/h5-9,16-17H,10-14H2,1-4H3,(H,23,27)(H,24,28)/t16-,17+/m1/s1
4.3 InChlKey
JZSUHAKXNRKVKA-SJORKVTESA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCCNC(=O)OC1CC(N(C1)C(=O)OCC2=CC=CC=C2)C(=O)OC
4.5 lsomeric SMILES
CC(C)(C)OC(=O)NCCNC(=O)O[C@@H]1C[C@H](N(C1)C(=O)OCC2=CC=CC=C2)C(=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
