3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-7.4539 2.1283 -0.7088 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6321 -1.4158 0.5844 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7311 -2.6702 0.3223 N 0 0 2 0 0 0 0 0 0 0 0 0
4.1040 0.8167 0.2058 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8541 0.0110 0.9618 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8667 0.9083 0.3521 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0229 -0.8782 -1.0514 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8161 -1.2822 0.2123 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1525 -1.5053 0.0463 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6320 -0.3634 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9419 -2.2344 1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8075 -2.1628 -1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1611 -3.2356 -0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2988 -0.0855 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8865 -1.0201 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4811 0.3166 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0776 2.1781 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3245 1.2231 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8750 3.1452 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3086 2.6644 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1759 -0.2756 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2220 1.0553 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1418 -0.0196 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8046 2.2786 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3922 0.4231 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5471 -0.1348 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6921 -1.8596 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9305 -1.8433 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7312 0.5155 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0849 -0.0343 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5317 -3.1200 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6612 -1.7853 2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7634 -2.5305 -2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1628 -1.9521 -2.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3022 -3.6829 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8639 -4.0616 -0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8556 -0.4235 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4215 0.4427 1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2041 -0.5773 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4114 -1.8515 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4975 -0.6852 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9548 0.2431 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4761 2.1908 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0440 2.5424 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9381 1.1851 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3564 0.8556 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8781 4.1416 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3866 3.2427 -1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5479 0.9790 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8491 2.7300 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8300 3.3133 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3495 1.7803 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9319 -1.0716 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3462 3.2567 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2726 -0.1731 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 25 1 0 0 0 0
2 21 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 21 1 0 0 0 0
5 49 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 52 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 26 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
4.2 InChl
InChI=1S/C19H30N4OS/c24-19(21-17-5-9-25-14-17)20-11-18-10-15-4-8-23(18)13-16(15)12-22-6-2-1-3-7-22/h5,9,14-16,18H,1-4,6-8,10-13H2,(H2,20,21,24)/t15-,16-,18+/m0/s1
4.3 InChlKey
WTRXSGKWQSGMQB-XYJFISCASA-N
4.4 Canonical SMILES
C1CCN(CC1)C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NC4=CSC=C4
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
