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
6.6892 0.2830 -0.4182 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 0.0949 -1.9902 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2953 -1.7818 -1.1094 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0128 0.9261 0.0155 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.1856 -0.6485 -0.6475 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3831 -2.2403 1.0620 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4312 0.8229 0.2516 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9470 2.2615 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4234 2.2384 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7154 3.1227 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7714 -0.1572 0.6264 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0110 0.0622 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2590 -0.0454 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2193 -1.4690 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7173 0.5438 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1708 -0.5324 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8288 -0.6595 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8564 -1.4317 -1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0873 0.6465 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5406 -0.4298 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9988 0.1597 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9972 -3.5194 0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7970 0.4300 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5925 1.3232 0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5926 0.3777 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3592 2.4852 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7212 2.4774 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3686 2.6060 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4817 2.2592 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6145 3.3448 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7628 4.0708 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6263 -0.1219 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0366 0.9064 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8263 -0.9957 2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3824 -1.9204 2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3540 -1.6179 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1182 -0.6531 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8644 -2.4828 -1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3361 -1.3442 -2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8819 -1.0705 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4302 1.1018 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2394 -0.8143 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9014 -3.6029 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2922 -4.3047 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2504 -3.6142 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2973 2.1163 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 12 2 0 0 0 0
3 14 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 20 2 0 0 0 0
16 34 1 0 0 0 0
17 23 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 3 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[(1R)-1-(4-chlorophenyl)-2-(methylamino)-2-oxoethyl]-N-methyl-N-prop-2-ynylpyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C18H22ClN3O2/c1-4-11-21(3)18(24)15-6-5-12-22(15)16(17(23)20-2)13-7-9-14(19)10-8-13/h1,7-10,15-16H,5-6,11-12H2,2-3H3,(H,20,23)/t15-,16+/m0/s1
4.3 InChlKey
ARRJFKSAOFIOSE-JKSUJKDBSA-N
4.4 Canonical SMILES
CNC(=O)[C@@H](C1=CC=C(C=C1)Cl)N2CCC[C@H]2C(=O)N(C)CC#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
