3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 67 0 0 0 0 0 0 0999 V2000
-2.2180 -1.9386 1.4854 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1495 -0.7051 1.2757 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4770 1.2477 -2.2005 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7486 3.8634 0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1309 -0.9970 -0.6501 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 -3.2089 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2332 -2.7977 -0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1928 -2.0823 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4820 -1.6696 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4599 -0.9918 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7331 -0.5502 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9061 -4.2422 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9955 -3.8809 -1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7590 0.1164 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8869 -1.9821 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0469 0.6011 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0073 1.3077 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2760 1.7621 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7956 0.2398 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2493 2.4366 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7967 0.3571 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4507 1.3403 -1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4530 1.5747 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1069 2.5579 -1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1080 2.6752 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1832 -0.4906 2.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1436 1.5440 -1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7621 3.9130 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7332 -3.6986 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0745 -2.1591 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -1.1915 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4480 -2.7422 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2409 -0.9853 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9574 -2.5534 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7196 -1.6839 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9806 -0.1193 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 -1.4197 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4691 0.1492 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3783 -3.8100 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8625 -4.6236 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3247 -5.0994 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1365 -3.2305 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9919 -4.1218 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5371 -4.8105 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0245 -0.5879 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2793 0.9725 1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5529 -0.2582 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7848 1.2847 -0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2719 0.6272 1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5073 2.1743 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6295 -1.0664 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0164 2.4602 -0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7691 0.9003 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5549 1.7523 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1481 2.7542 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7980 3.3215 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2284 1.6720 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8400 3.4162 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3313 -1.4397 2.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1379 -0.2471 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8890 0.2435 2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5263 1.3397 -2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1554 0.9168 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0557 2.6012 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5980 3.2453 0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3512 3.7357 2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1632 4.9321 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 25 1 0 0 0 0
4 28 1 0 0 0 0
5 15 1 0 0 0 0
5 19 1 0 0 0 0
5 51 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
16 17 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 20 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide
4.2 InChl
InChI=1S/C23H39NO4/c1-7-8-9-10-11-12-13-14-15-23(2,3)22(25)24-21-19(27-5)16-18(26-4)17-20(21)28-6/h16-17H,7-15H2,1-6H3,(H,24,25)
4.3 InChlKey
WAFNZAURAWBNDZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCC(C)(C)C(=O)NC1=C(C=C(C=C1OC)OC)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
