3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
3.8891 1.9171 0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6621 1.0720 0.1328 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.4974 -0.0823 -0.5733 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2735 -1.4359 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1991 0.9918 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4852 0.3991 -2.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9141 -1.8428 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9682 -0.2062 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3101 -1.2459 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3613 0.2648 1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2254 -0.5986 -2.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1021 2.4681 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7765 0.9254 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4669 -1.4490 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0947 0.8134 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7851 -1.5611 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5990 -0.4299 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6601 -2.2652 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0871 -1.3790 -1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9472 0.8471 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7622 1.9681 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0097 1.3731 -2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5077 0.5446 -2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2750 -1.5958 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0233 -2.9349 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9239 -1.4969 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7922 -1.7358 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4268 0.5321 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9927 0.4964 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2983 -1.5554 -3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2694 -0.1990 -3.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2597 -0.7857 -2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6347 3.0828 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8612 2.9002 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1837 2.5471 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4113 1.9029 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8868 -2.3624 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1771 -2.5279 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6237 -0.5306 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7671 1.6562 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 40 1 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 13 2 0 0 0 0
8 14 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 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3-ethyl-1-methylazepan-3-yl)phenol
4.2 InChl
InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3
4.3 InChlKey
JLICHNCFTLFZJN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O
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
