3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-1.6428 1.3450 -1.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2386 0.2966 -1.4900 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4300 -0.7698 1.0691 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1652 0.0165 0.5191 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.9176 2.5548 0.3698 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0506 1.4765 0.4362 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3039 1.9465 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5941 -0.2927 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0768 0.6720 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5333 -0.5407 1.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8125 1.7771 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2697 -2.0373 1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3415 -2.3074 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3658 2.9652 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8617 -2.5145 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0375 -2.3497 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4463 1.9735 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0031 -2.7641 -1.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8959 -2.5991 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3539 1.5872 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5422 1.4381 1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3755 -2.8063 -1.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3575 0.6654 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5456 0.5164 1.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4534 0.1300 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0717 0.8900 -2.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4590 -1.2691 2.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0360 1.9414 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9045 2.5805 0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1033 2.5171 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1030 -0.0850 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7926 -1.3290 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8114 0.3042 -1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1592 0.8262 -0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1355 -0.3638 2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5673 -0.0483 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2046 -2.5964 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8227 -2.4310 2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1531 2.8528 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6141 3.9332 0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2683 3.1079 -1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9332 -2.4946 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4553 -2.1882 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4083 -2.9270 -2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9694 -2.6332 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2324 2.0367 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8507 1.7330 2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0442 -3.0004 -2.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5601 0.1432 2.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8562 0.4827 -3.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2198 1.9748 -2.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1131 0.6123 -3.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2963 -1.9718 2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5513 -1.8339 2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6572 -0.4720 3.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 23 1 0 0 0 0
2 26 1 0 0 0 0
3 25 1 0 0 0 0
3 27 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 39 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
16 19 2 0 0 0 0
16 43 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 24 2 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylethyl)pyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C22H28N2O3/c1-26-20-11-10-18(15-21(20)27-2)16-23-22(25)19-9-6-13-24(19)14-12-17-7-4-3-5-8-17/h3-5,7-8,10-11,15,19H,6,9,12-14,16H2,1-2H3,(H,23,25)/t19-/m1/s1
4.3 InChlKey
OMAKCNHFSJPTTR-LJQANCHMSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CNC(=O)[C@H]2CCCN2CCC3=CC=CC=C3)OC
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
