3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
3.2269 2.7915 -1.0592 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7061 3.3594 1.9841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8771 1.0864 1.5408 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4294 1.6559 -0.2795 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4432 -0.8812 -0.7917 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3726 -1.6017 -0.1430 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7775 -2.7025 0.3033 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7990 1.2135 -0.6144 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9111 0.2550 1.1417 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6662 1.8185 0.4454 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9087 1.5524 -0.4039 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8643 3.2696 0.8379 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5611 3.8662 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7977 0.4377 -1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5322 -3.7357 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4654 -2.6548 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2305 -1.4988 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7756 1.2945 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0859 -4.4061 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6703 -3.2230 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1321 -4.9352 1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1567 0.8797 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0605 0.8407 -1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6280 0.5814 0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3892 0.5090 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7604 0.2273 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6506 1.1541 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7519 1.3402 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9345 3.7959 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8356 4.2889 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2998 4.6315 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7491 0.2730 -1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0407 0.6305 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4083 1.9048 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8543 4.3037 2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3519 -1.0910 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7014 -4.8319 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6340 -3.6725 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7839 -5.2088 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2366 -2.4495 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3110 -2.7824 2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3649 -4.0335 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5402 -4.5800 2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9502 -5.4115 0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3772 -5.6993 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5461 1.4147 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7418 1.0662 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0177 0.5799 1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1112 0.4722 -2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7849 -0.0368 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 35 1 0 0 0 0
3 18 2 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 7 2 0 0 0 0
7 16 1 0 0 0 0
8 18 1 0 0 0 0
8 22 1 0 0 0 0
8 46 1 0 0 0 0
9 24 1 0 0 0 0
9 26 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 13 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 16 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
16 17 2 0 0 0 0
17 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 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 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2R,3R,4R)-2-[(4-tert-butyltriazol-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-pyridin-3-ylurea
4.2 InChl
InChI=1S/C17H24N6O3/c1-17(2,3)14-9-23(22-21-14)8-13-15(12(24)10-26-13)20-16(25)19-11-5-4-6-18-7-11/h4-7,9,12-13,15,24H,8,10H2,1-3H3,(H2,19,20,25)/t12-,13+,15+/m0/s1
4.3 InChlKey
UAMNJQBYRGJHAT-GZBFAFLISA-N
4.4 Canonical SMILES
CC(C)(C)C1=CN(N=N1)C[C@@H]2[C@@H]([C@H](CO2)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
