3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-0.0252 0.6516 1.3931 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3865 0.0295 1.2185 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5029 -1.3206 0.2769 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6400 -0.3498 -0.2590 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9376 -1.3089 0.5572 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3842 -2.7387 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4525 -3.1571 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1296 -2.5132 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3417 -0.3354 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3869 1.2025 -0.9065 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8244 0.2480 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2134 2.3370 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2483 0.3990 -1.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7811 -0.5021 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3985 3.1891 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5191 0.5984 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9633 0.5968 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7071 -0.5426 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5491 1.7346 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0740 -0.5442 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9161 1.7329 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6785 0.5934 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1009 -1.0585 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1978 -3.3777 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4407 -2.8265 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8084 -2.7402 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3748 -4.2420 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4483 -3.1680 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4826 -2.2449 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2528 -0.1324 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5513 1.6487 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0796 1.9289 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6050 2.9829 -1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6482 1.0434 -2.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0908 -0.0776 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6635 -0.3950 -2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1687 -1.5057 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0048 4.0260 1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5146 3.6033 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0682 2.6200 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0676 1.5847 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2849 -1.4425 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9685 2.6296 -0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6693 -1.4293 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3871 2.6187 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7430 0.5925 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 11 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 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
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-methyl-N-[(2R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]butanamide
4.2 InChl
InChI=1S/C18H24N2O2/c1-3-14(2)18(22)19-16-10-7-13-20(16)17(21)12-11-15-8-5-4-6-9-15/h4-6,8-9,11-12,14,16H,3,7,10,13H2,1-2H3,(H,19,22)/b12-11+/t14-,16+/m0/s1
4.3 InChlKey
KZAOEMMZRGEBST-IXVOVUJJSA-N
4.4 Canonical SMILES
CCC(C)C(=O)NC1CCCN1C(=O)C=CC2=CC=CC=C2
4.5 lsomeric SMILES
CC[C@H](C)C(=O)N[C@H]1CCCN1C(=O)/C=C/C2=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
