3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
1.4328 -0.3761 0.1079 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1187 -0.8504 1.7175 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5400 1.5835 0.1241 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7892 -0.5975 -0.4956 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1957 -0.8352 -0.2512 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7808 0.2541 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4350 -2.2674 0.3010 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5159 1.9548 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6425 2.6280 1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3235 3.4590 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7462 3.9009 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9243 -2.5674 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8761 -3.3650 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4079 -0.3254 -1.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7984 -2.6124 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1570 -0.6262 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4540 -0.3880 1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7778 -0.0978 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5617 -1.1447 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2246 1.2188 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7922 -0.8751 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4552 1.4882 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2389 0.4413 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7077 -0.7718 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8548 0.1107 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3239 0.1730 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9252 -2.3734 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3373 1.4525 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5457 1.7445 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5453 2.5085 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7704 2.6480 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6163 3.6955 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2671 3.9674 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3807 4.6471 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7568 4.3481 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9928 -3.5466 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3403 -1.8588 1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7818 -3.3279 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1550 -4.3621 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2299 -3.2547 -1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9224 0.5792 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6663 -0.1792 -2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7171 -1.1713 -2.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8349 -2.8195 -0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4931 -3.4031 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7939 -1.6582 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2309 0.3678 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4789 -1.3689 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2234 -2.1743 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6219 2.0430 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4023 -1.6902 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8029 2.5133 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1969 0.6512 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 16 2 0 0 0 0
3 6 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 14 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 13 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 11 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 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
20 22 2 0 0 0 0
20 50 1 0 0 0 0
21 23 2 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylpentan-2-yl]carbamate
4.2 InChl
InChI=1S/C19H30N2O2/c1-4-16(2)18(14-21-12-8-9-13-21)20(3)19(22)23-15-17-10-6-5-7-11-17/h5-7,10-11,16,18H,4,8-9,12-15H2,1-3H3/t16?,18-/m1/s1
4.3 InChlKey
FMEQBXKNQUWRIY-UHUGOGIASA-N
4.4 Canonical SMILES
CCC(C)C(CN1CCCC1)N(C)C(=O)OCC2=CC=CC=C2
4.5 lsomeric SMILES
CCC(C)[C@@H](CN1CCCC1)N(C)C(=O)OCC2=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
