3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 0 0 0 0 0 0999 V2000
3.8868 -1.0711 -0.5112 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7618 1.2680 0.7885 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5691 -0.5338 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8236 0.3190 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2742 0.1814 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1470 -0.3056 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0217 -0.6763 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3676 0.5684 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2719 0.0291 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6965 -0.0951 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4877 -0.8816 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9200 0.7639 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7927 -0.1934 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2048 0.0927 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0882 -0.4939 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3942 0.7722 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9876 -1.1820 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6173 1.3586 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2107 -0.5954 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5255 0.6748 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6632 -1.4620 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5133 -0.8218 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6947 1.2751 0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8969 0.5601 -1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1788 1.1041 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3345 0.4797 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0986 -0.5063 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2686 -1.2756 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9550 -0.9637 0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1265 -1.6048 -0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2713 1.5191 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3826 0.8106 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3938 0.9452 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2072 0.3271 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6856 -0.3233 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7818 -1.0542 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3759 -1.7984 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5453 -1.2070 0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8279 1.7395 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9714 0.9464 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7690 0.0855 -1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8737 0.7157 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1956 -0.0704 1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0680 0.7208 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3405 -0.8753 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7285 1.3254 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7460 -2.1714 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8541 2.3464 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9099 -1.1383 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9914 2.1883 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4212 0.7719 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 20 1 0 0 0 0
2 50 1 0 0 0 0
2 51 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
17 19 2 0 0 0 0
17 47 1 0 0 0 0
18 20 2 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-dodecoxyaniline
4.2 InChl
InChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-9-10-11-16-20-18-14-12-17(19)13-15-18/h12-15H,2-11,16,19H2,1H3
4.3 InChlKey
VXMYUOSDIMLATO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCOC1=CC=C(C=C1)N
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
