3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
3.8489 -0.0284 -1.5162 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0026 -2.9148 1.8810 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0372 1.0910 -1.8009 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0935 -2.0856 0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6212 0.2393 0.3701 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1620 1.5791 0.3332 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7340 -1.2536 -1.5011 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0288 -2.7268 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2623 -1.1254 -1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2294 -2.9908 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7182 -0.3220 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9384 -2.1345 0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0364 -1.1678 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5356 0.8067 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7813 0.9682 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7965 -1.1594 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3180 -0.2604 1.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7681 1.4054 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2753 1.7899 1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8380 -0.2435 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3595 0.6556 1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2463 2.2220 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5169 2.4118 1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1194 0.6640 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0275 1.7363 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0244 2.8439 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8234 -1.0734 -2.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6396 -3.3577 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0917 -2.9558 -1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3889 -1.4443 -1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0148 -0.1150 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8894 -4.0273 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8006 -2.7347 0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6063 -1.8742 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7314 -0.2557 2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3244 1.2520 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7186 1.9441 2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3848 -0.3010 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5674 1.3572 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2058 2.7199 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9199 3.0535 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3036 2.2068 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6622 2.9593 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6505 2.6020 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4982 3.7852 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 12 2 0 0 0 0
3 25 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 11 2 0 0 0 0
5 15 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
12 13 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
17 35 1 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
19 23 1 0 0 0 0
19 37 1 0 0 0 0
20 24 2 0 0 0 0
20 38 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
22 23 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
25 26 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[(3S)-3-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
4.2 InChl
InChI=1S/C20H19N3O3/c1-13(24)21-16-8-6-14(7-9-16)20(25)23-11-10-15(12-23)19-22-17-4-2-3-5-18(17)26-19/h2-9,15H,10-12H2,1H3,(H,21,24)/t15-/m0/s1
4.3 InChlKey
ZMLSHIFDWOUDGS-HNNXBMFYSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC=C(C=C1)C(=O)N2CC[C@@H](C2)C3=NC4=CC=CC=C4O3
4.5 lsomeric SMILES
-
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
