3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
7.3403 1.6806 0.8847 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2555 -1.3493 -0.8398 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1681 -2.3770 -0.6069 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.2987 1.2174 0.2680 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5618 0.2220 -0.8796 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6478 0.8785 -0.2124 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2939 -0.7877 1.1175 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1540 -0.9131 -0.1606 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2022 -1.3329 -0.1700 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8874 -0.2883 0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3726 -1.7475 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1343 -2.2089 1.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5893 -3.1401 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5859 0.4358 -0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5187 -0.6750 -1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6912 0.7751 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2461 2.6453 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8730 -0.1960 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4455 1.5850 1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8793 2.9248 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0218 0.8773 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8753 -0.2617 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6903 2.0010 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1637 0.0348 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 -0.1363 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0532 -1.4897 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5757 -1.8349 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9517 0.6959 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2902 -0.1559 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0273 -2.5350 -1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0958 -1.1514 -2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0981 -2.5849 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4484 -2.1930 2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7442 -3.7211 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3494 -3.8808 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1924 0.2630 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6891 0.9692 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1581 -0.0698 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9720 -1.4353 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3187 1.1916 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2338 0.7810 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7110 -0.2636 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6929 3.2708 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1958 2.9647 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8804 1.6739 2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7097 2.5860 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3889 1.0813 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3976 2.3947 -2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9535 2.7229 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7680 3.9931 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1858 1.7783 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5934 -1.2589 -0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2945 2.9973 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0098 -0.6363 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 24 1 0 0 0 0
2 18 2 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
5 40 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
6 51 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[(2R,4S,5S)-5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
4.2 InChl
InChI=1S/C18H30N4OS/c1-3-21(4-2)11-15-12-22-7-5-14(15)9-17(22)10-19-18(23)20-16-6-8-24-13-16/h6,8,13-15,17H,3-5,7,9-12H2,1-2H3,(H2,19,20,23)/t14-,15-,17+/m0/s1
4.3 InChlKey
OVLJPFVDUKLKNT-YQQAZPJKSA-N
4.4 Canonical SMILES
CCN(CC)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NC3=CSC=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
