3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-4.0573 2.3938 -1.0249 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9335 -1.4499 -1.1650 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1661 -1.4390 1.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5255 -0.9477 -0.5790 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8399 0.4218 -0.1495 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0970 -1.1846 -0.1230 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8912 -0.5898 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7080 1.1481 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4576 -0.1125 1.7280 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3175 -1.2943 -0.3287 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2662 0.7700 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0162 -0.4872 1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8739 -1.6668 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8184 1.2399 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6716 0.0650 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4216 -1.1906 1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4207 0.0469 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7933 -0.4044 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2048 0.2208 -0.6177 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7195 1.6673 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9010 1.5529 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1520 2.1225 0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7971 -0.8821 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5393 -0.0438 2.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0080 -2.0617 -0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6261 1.5926 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1694 0.7444 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3708 0.2871 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7385 -1.4376 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6219 -2.6482 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8009 -1.7654 -1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8346 1.5395 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1585 2.0299 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7077 0.3376 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6261 0.0078 -2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4508 -0.9445 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1851 -2.1590 1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4612 -1.0169 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4469 3.0685 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2745 1.0364 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4553 0.1019 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2120 -0.0721 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 1.5089 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1722 2.3866 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7488 2.2148 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9766 1.4841 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5412 1.6780 1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2399 3.2093 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5911 -0.7156 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6056 -1.9094 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 39 1 0 0 0 0
2 18 2 0 0 0 0
3 23 2 0 0 0 0
4 7 1 0 0 0 0
4 17 1 0 0 0 0
4 38 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 23 1 0 0 0 0
6 49 1 0 0 0 0
6 50 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C17H27N3O3/c18-15(22)13-2-1-3-20(13)14(21)9-19-16-5-11-4-12(6-16)8-17(23,7-11)10-16/h11-13,19,23H,1-10H2,(H2,18,22)
4.3 InChlKey
IUJJPEBUSBVYIP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C(=O)N
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
