3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
1.6407 -0.4861 0.2413 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1788 -0.5636 1.9963 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1812 1.7758 0.1890 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2964 -0.9672 -0.8696 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.6206 -0.6077 -0.1904 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0309 -0.6824 0.1621 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3873 0.5718 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2736 -1.9591 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8668 -0.7449 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7605 -2.2528 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5058 -2.2350 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7846 1.9502 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5211 2.9930 0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7378 3.4029 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8768 4.0890 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0598 -0.9499 -2.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3143 -0.5927 -1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3845 -0.5536 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7283 -0.4264 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0200 -0.3573 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6777 -1.5319 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5475 0.8807 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8783 -1.4679 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7482 0.9446 -0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4135 -0.2297 -0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8386 0.6244 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4461 0.5377 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8098 -2.8177 0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8123 -1.9032 1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5343 -1.5637 -1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8037 0.1899 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2072 -1.5230 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8815 -3.2351 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5744 -2.3735 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1809 -3.0862 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4232 1.4798 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0879 1.8619 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0869 2.9945 1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6030 3.1352 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2288 3.8651 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9066 3.4940 -1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5948 4.5041 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5141 4.9105 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1295 -1.0731 -1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9486 0.0146 -2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7469 -1.7419 -2.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7232 -0.2943 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9285 0.0419 -2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3827 -1.6263 -1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7139 -1.3151 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6178 0.4573 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2684 -2.5018 0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0362 1.8014 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3960 -2.3821 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1646 1.9087 -0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3481 -0.1798 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 18 2 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 26 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 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
19 20 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
22 24 2 0 0 0 0
22 53 1 0 0 0 0
23 25 2 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-methyl-N-[1-methyl-3-(pyrrolidin-1-ylmethyl)piperidin-3-yl]carbamate
4.2 InChl
InChI=1S/C20H31N3O2/c1-21-12-8-11-20(16-21,17-23-13-6-7-14-23)22(2)19(24)25-15-18-9-4-3-5-10-18/h3-5,9-10H,6-8,11-17H2,1-2H3
4.3 InChlKey
OUPWYLQJXVISKC-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCCC(C1)(CN2CCCC2)N(C)C(=O)OCC3=CC=CC=C3
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
