3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-0.0310 1.4804 -0.4200 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3155 -0.7688 -0.5963 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2186 -0.4059 -0.0273 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0921 -1.1936 0.8879 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7429 0.5062 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3447 0.4647 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7937 -0.0551 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2902 0.9923 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2119 -0.0204 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9023 0.9943 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6534 -0.6267 -1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0053 -2.1826 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3158 1.0125 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9221 0.0655 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0957 0.9015 -1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8254 0.6549 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4036 0.4264 -1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1331 0.1796 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1088 -0.5724 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8614 -0.7947 1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2525 -1.0581 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9994 1.5398 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7329 -0.0707 -0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0983 -0.5657 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3341 1.0645 1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5170 -1.0648 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7878 0.5543 2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2779 0.3849 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5438 2.0106 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9142 -0.4003 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4776 1.0295 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8881 1.6467 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6718 -0.0351 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7154 -1.1475 -2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4328 -1.0251 -0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8763 0.4271 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6184 -2.6254 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1809 -2.7570 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9488 -2.3387 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6946 1.1817 -2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2539 0.7560 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9682 0.3596 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4827 -0.0791 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9018 -0.3526 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4211 -0.7799 2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1833 -1.3165 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 14 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 20 2 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 2 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(4-imidazol-1-ylphenoxy)-N,N-dimethylhexan-1-amine
4.2 InChl
InChI=1S/C17H25N3O/c1-19(2)12-5-3-4-6-14-21-17-9-7-16(8-10-17)20-13-11-18-15-20/h7-11,13,15H,3-6,12,14H2,1-2H3
4.3 InChlKey
FIFQJYUSSPRJIZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCCCCCOC1=CC=C(C=C1)N2C=CN=C2
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
