3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
1.6702 -0.4065 -1.8785 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3136 -1.3611 -1.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8811 -1.7133 0.6603 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9997 -2.3185 -0.5580 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2397 -1.3134 1.3623 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5879 0.5951 -0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6607 -0.5140 -0.7389 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9815 0.4540 -0.4062 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7488 1.3861 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8954 1.4054 1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4739 1.3264 1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5353 0.2109 -0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1608 0.5881 -0.3289 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3597 -0.9808 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2723 1.9133 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6543 2.3219 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7081 -3.2796 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -1.3770 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7717 1.9196 -1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8148 3.1015 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7145 -2.5391 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4269 -4.2250 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6989 -4.0461 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0493 2.2970 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0924 3.4788 1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2096 3.0765 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0874 0.7153 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7809 2.3947 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7755 1.0637 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0640 2.2949 2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1177 0.5242 2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0722 2.3221 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8145 0.8073 1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1179 0.6468 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4406 2.7079 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2532 1.8562 -2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7677 -0.6941 -1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5761 -2.2979 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6614 1.3134 -2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9519 3.4186 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4604 -3.2374 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2470 -1.7713 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2798 -2.0458 1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9944 -4.9945 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1170 -3.6707 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7107 -4.7210 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1561 -4.9552 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3198 -3.4934 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8298 -4.3468 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9192 1.9836 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2176 4.0851 1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2044 3.3701 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 14 1 0 0 0 0
2 38 1 0 0 0 0
3 14 2 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 18 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
19 24 1 0 0 0 0
19 39 1 0 0 0 0
20 25 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C19H26N2O5/c1-19(2,3)26-18(25)20-14(12-13-8-5-4-6-9-13)16(22)21-11-7-10-15(21)17(23)24/h4-6,8-9,14-15H,7,10-12H2,1-3H3,(H,20,25)(H,23,24)/t14-,15+/m1/s1
4.3 InChlKey
ZPRHVPHDENDZTP-CABCVRRESA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)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
