3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-2.0589 0.9488 -1.3676 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7133 -0.0565 0.6729 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2834 -2.2099 0.3085 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1818 -3.0089 -0.7170 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1230 2.0309 0.1254 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1687 0.2236 0.5458 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4284 1.8560 0.7485 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0126 3.2619 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3731 3.9768 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0239 3.3777 -0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2324 0.9671 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8746 1.0717 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2181 1.4850 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1978 0.3581 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0847 -0.6938 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9813 0.2172 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3270 -0.5517 -1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5378 -2.0971 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8942 -0.8331 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2398 -1.6021 -1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0234 -1.7427 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6961 -3.5134 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3128 -3.4655 0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3082 1.3990 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1056 3.2891 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6910 3.7472 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3587 5.0642 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9233 3.7418 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7191 3.9293 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4241 3.3453 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5859 2.3555 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1130 1.7871 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2225 0.3115 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3159 -0.3278 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9917 -0.7222 0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8886 0.9180 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7207 -0.4544 -2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5037 -0.9432 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3399 -2.3110 -2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7338 -2.5608 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6271 -3.8274 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3204 -4.2241 0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3584 -3.1015 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3292 -2.7742 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1518 -4.4555 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 18 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]acetate
4.2 InChl
InChI=1S/C17H22N2O4/c1-2-23-16(21)12-18-17(22)14-9-6-10-19(14)15(20)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,18,22)/t14-/m0/s1
4.3 InChlKey
PJNSMUBMSNAEEN-AWEZNQCLSA-N
4.4 Canonical SMILES
CCOC(=O)CNC(=O)C1CCCN1C(=O)CC2=CC=CC=C2
4.5 lsomeric SMILES
CCOC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CC2=CC=CC=C2
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
