3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
1.1173 -4.4469 -1.2013 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2684 -4.2650 1.1904 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7675 -0.0298 1.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0407 -1.4077 -0.1122 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1865 -0.5636 -0.3907 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9490 -0.9502 0.6450 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8078 0.0047 -0.5079 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5883 0.1269 1.0877 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7780 2.9292 -0.4255 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9334 2.5839 1.0788 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3362 -2.2439 -0.1894 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9776 -2.0445 0.6258 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4323 -3.2462 -0.9036 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3463 -1.2708 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7003 -3.4557 0.0986 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3217 -1.5559 -1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8744 -0.4273 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3160 0.7681 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2118 1.1877 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7472 2.5343 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8202 0.9793 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0604 2.3327 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8800 4.3833 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6790 1.3008 -1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9874 1.6436 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6648 2.2631 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7496 2.8699 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9013 -2.7662 0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2611 -2.0643 1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0458 -2.8204 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7262 -0.9525 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2075 -0.3649 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5656 -3.9460 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8203 -0.9938 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0236 -2.2653 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1444 -1.6284 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4649 -5.0735 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0186 -4.3518 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7849 1.2767 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7625 -0.4292 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8941 3.2241 0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1157 2.6307 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8261 2.6066 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4104 2.6539 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0076 1.2387 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1452 4.8210 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6373 4.6865 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9344 4.8261 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5899 0.8089 -2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3800 1.4758 1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3453 2.5298 -2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5013 3.6268 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 37 1 0 0 0 0
2 15 1 0 0 0 0
2 38 1 0 0 0 0
3 17 2 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
4 36 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 8 2 0 0 0 0
7 17 1 0 0 0 0
7 21 1 0 0 0 0
7 40 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 25 1 0 0 0 0
10 27 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
18 19 2 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 24 1 0 0 0 0
21 25 2 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 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-pyridin-3-ylurea
4.2 InChl
InChI=1S/C17H25N7O3/c1-23(2)9-13-10-24(22-21-13)8-11-6-14(16(26)15(11)25)20-17(27)19-12-4-3-5-18-7-12/h3-5,7,10-11,14-16,25-26H,6,8-9H2,1-2H3,(H2,19,20,27)/t11-,14-,15-,16+/m1/s1
4.3 InChlKey
HDPGQAJPTMGPQG-MPESAESLSA-N
4.4 Canonical SMILES
CN(C)CC1=CN(N=N1)C[C@H]2C[C@H]([C@@H]([C@@H]2O)O)NC(=O)NC3=CN=CC=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
