3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
0.0963 -1.9618 -0.1546 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3419 1.5810 0.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7403 0.7858 -0.1401 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6310 -0.6709 0.0299 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0738 -0.6564 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5925 0.2025 -1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6225 -0.1712 1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1172 0.2758 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1471 -0.0957 1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6620 0.7577 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1448 0.4617 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5985 0.2997 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4692 1.2559 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3356 -0.8249 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0991 -2.1900 -1.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6504 -0.4811 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3268 2.6288 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9197 -1.1970 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4253 -1.6859 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2054 1.2258 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2469 -0.2078 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2968 -0.8478 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2372 0.8194 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4518 0.9489 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5289 -0.7156 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5613 -1.1082 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5021 0.3174 2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7574 0.7338 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3671 1.8023 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0069 -1.7678 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6971 -3.0983 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8636 -2.3502 -2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6323 -1.3639 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2684 3.0004 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0234 3.3059 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5722 2.6730 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5601 -0.6639 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4563 -1.2848 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7505 -2.2062 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 15 1 0 0 0 0
2 11 2 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-cyclohexyl-N-methoxy-2,5-dimethylfuran-3-carboxamide
4.2 InChl
InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3
4.3 InChlKey
QTDRLOKFLJJHTG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(O1)C)C(=O)N(C2CCCCC2)OC
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
