3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
0.5061 -3.5711 -0.2197 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6903 -2.3477 -1.0325 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3533 -0.6273 -0.2002 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2315 0.7040 -0.0696 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9472 -0.0818 -0.3778 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2978 0.8900 0.6304 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9387 -1.2395 -0.5230 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1974 0.7142 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3854 -0.4763 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6324 0.6573 2.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2068 -2.4740 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5575 -1.2206 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8938 1.6299 3.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4770 0.4482 0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5306 1.1388 -1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7786 -0.4270 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2483 -0.6874 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4154 2.3730 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4752 -0.4944 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2423 0.3939 -1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6355 0.2590 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4025 1.1472 -1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0991 1.0798 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3804 0.1874 2.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8991 2.0243 -2.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9102 0.4272 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5888 1.9203 0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8958 -1.5538 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8608 0.8353 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5204 1.4224 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4230 -0.9731 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7129 -1.2143 -0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7047 0.8023 2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3966 -0.3654 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8772 -2.3378 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2608 -2.7590 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9935 2.6614 2.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3153 1.5838 4.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1686 1.3920 3.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2350 0.1674 1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1003 1.3415 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9695 0.3592 -2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6054 1.4441 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6842 -4.3430 0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6075 -0.4546 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7011 -1.6339 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1468 -0.8807 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4599 2.1425 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0505 3.1285 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4145 2.8346 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1108 -1.1333 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6988 0.4439 -2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0037 1.6671 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0088 0.9507 2.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2655 -0.7959 2.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4533 0.3450 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5905 1.4681 -2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0715 2.3944 -2.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4187 2.9021 -1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 44 1 0 0 0 0
2 12 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 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
15 43 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 21 1 0 0 0 0
19 51 1 0 0 0 0
20 22 2 0 0 0 0
20 52 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3S,4S)-3-(diethylaminomethyl)-4-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
4.2 InChl
InChI=1S/C21H34N2O2/c1-6-17-12-23(20(14-24)19(17)13-22(7-2)8-3)21(25)18-10-15(4)9-16(5)11-18/h9-11,17,19-20,24H,6-8,12-14H2,1-5H3/t17-,19-,20-/m1/s1
4.3 InChlKey
RMTBLGWWTIUQIW-MISYRCLQSA-N
4.4 Canonical SMILES
CC[C@@H]1CN([C@@H]([C@@H]1CN(CC)CC)CO)C(=O)C2=CC(=CC(=C2)C)C
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
