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
3.9897 -1.5681 -0.4574 S 0 0 0 0 0 0 0 0 0 0 0 0
3.7883 2.7372 0.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6599 -2.3666 0.5478 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1485 -1.8617 -1.8667 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8353 -1.1716 -1.3089 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3401 0.0832 -0.1881 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8329 -1.6204 0.7707 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1342 -1.5038 0.5743 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7083 2.7653 -0.0148 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0598 2.4853 -0.7395 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8123 1.9886 1.3284 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5712 2.6583 -0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0792 2.3234 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5917 1.0578 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4240 0.5082 1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2619 -1.5836 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8259 -1.8309 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3332 -1.3490 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 -1.8436 1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0315 -1.3616 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4676 -1.6087 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9160 -1.4090 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4143 -1.3315 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8663 0.1000 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3628 0.6587 1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7902 0.8725 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7671 1.9836 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2201 2.1879 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5156 3.2072 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8720 2.3114 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8138 3.7026 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0198 2.0377 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8158 1.5141 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5604 3.2104 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7610 0.8292 -2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5233 1.0088 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4505 0.3729 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1756 -0.0942 1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5310 -2.0151 2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6509 -1.1532 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1354 -2.0370 2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6882 -1.1707 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0758 -1.8066 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1215 -1.6810 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1401 -1.9606 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3527 -1.7076 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4357 0.0845 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4073 0.4707 -2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1617 2.4663 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1811 2.8325 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
5 22 2 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 43 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 44 1 0 0 0 0
9 27 2 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 20 2 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
23 24 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]-3-(pyridin-4-ylmethyl)urea
4.2 InChl
InChI=1S/C19H22N4O4S/c24-19(21-11-14-7-9-20-10-8-14)22-15-1-5-18(6-2-15)28(25,26)23-12-16-3-4-17(13-23)27-16/h1-2,5-10,16-17H,3-4,11-13H2,(H2,21,22,24)
4.3 InChlKey
KTSOHNHLOLGQCY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2CN(CC1O2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)NCC4=CC=NC=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
