3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
3.1193 1.0258 -1.2854 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7574 2.4357 -0.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9937 0.1261 -0.0462 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7515 1.1222 -1.5106 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4276 0.1901 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4237 -1.1984 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0642 0.8623 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8060 0.9125 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9817 -1.9729 -1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6677 -1.9485 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7424 0.9667 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5773 0.9909 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3196 1.0393 1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 -3.3972 -1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1199 -3.3722 1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2529 -0.3732 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8478 0.2961 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9524 1.7078 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6759 -4.1418 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2439 1.3174 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3562 1.0497 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2056 1.2015 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1703 1.1605 0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8607 -0.8127 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6599 -1.1444 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8446 0.2835 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6662 1.8649 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3825 1.9197 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4031 0.3678 2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7238 -1.4524 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0743 -2.0427 -1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7322 -2.0114 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1911 -1.4097 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0189 1.8242 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0304 -0.0082 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9917 1.5343 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5540 1.6164 2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7571 0.0427 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6415 -3.3666 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9039 -3.9430 -2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3678 -3.9005 2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9747 -3.3392 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8515 -0.4121 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6380 -1.2498 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6371 -0.1394 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8460 0.7067 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0424 1.7213 0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6231 2.7529 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2117 -5.1332 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7529 -4.2990 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0243 1.2044 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 21 1 0 0 0 0
2 20 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 20 1 0 0 0 0
4 22 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 34 1 0 0 0 0
12 18 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 18 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N-dicyclohexyl-5-cyclopropyl-1,2-oxazole-3-carboxamide
4.2 InChl
InChI=1S/C19H28N2O2/c22-19(17-13-18(23-20-17)14-11-12-14)21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h13-16H,1-12H2
4.3 InChlKey
NDKGACIWVAOUQH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)N(C2CCCCC2)C(=O)C3=NOC(=C3)C4CC4
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
