3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
0.0516 -2.8935 1.8938 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3476 1.6993 -0.6950 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9485 0.8952 0.6748 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4666 -1.2888 0.0312 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0229 0.8845 -0.8543 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3378 1.0364 0.6853 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2628 1.8498 0.0464 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0273 -1.2161 0.1651 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1451 -0.7214 -1.1520 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5989 -0.7157 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5394 -2.5725 0.5931 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6506 -2.1108 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0659 -2.5448 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8469 0.4232 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7488 -0.5686 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3020 -0.2196 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1588 -0.3156 -1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6351 0.2009 1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4058 1.1634 -1.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8666 1.6439 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2567 1.9337 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9024 0.5504 -1.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2263 2.8871 2.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1779 -0.4869 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4245 -0.6128 -2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2322 0.2941 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2480 -1.3556 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1980 -3.3590 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7448 -2.1219 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3762 -2.8517 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4429 -3.5409 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4091 -1.8803 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8636 -2.1468 -0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8699 -1.6386 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0945 -0.8589 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4133 -0.7047 -2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2229 0.1787 2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6099 -0.3029 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4171 -3.7608 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8220 1.2867 -2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4771 1.7441 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9703 2.2649 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6306 2.0973 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0420 -0.5321 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8674 1.0394 -1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4531 0.9013 -2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0841 2.7390 2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3156 2.7695 2.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2541 3.9153 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 39 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 16 2 0 0 0 0
4 8 1 0 0 0 0
4 16 1 0 0 0 0
4 33 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 22 1 0 0 0 0
6 14 2 0 0 0 0
6 21 1 0 0 0 0
7 21 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 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
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 23 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]oxane-4-carboxamide
4.2 InChl
InChI=1S/C16H26N4O3/c1-10-17-15(20(2)19-10)12-3-4-14(21)13(9-12)18-16(22)11-5-7-23-8-6-11/h11-14,21H,3-9H2,1-2H3,(H,18,22)/t12-,13+,14+/m0/s1
4.3 InChlKey
VKVAJKVHIMTBJO-BFHYXJOUSA-N
4.4 Canonical SMILES
CC1=NN(C(=N1)[C@H]2CC[C@H]([C@@H](C2)NC(=O)C3CCOCC3)O)C
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
