3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
2.8056 2.8642 -0.2770 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2119 -0.7920 0.5799 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9718 0.1752 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4279 0.1472 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9180 0.3079 1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4407 -0.0073 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4791 0.3908 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8726 -0.0612 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5473 -0.7310 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8844 -0.2480 -1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9694 1.6131 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1290 0.5180 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3459 1.7577 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6841 -2.1278 0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3501 -1.8701 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3105 -0.2691 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4409 0.6234 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6592 -1.7680 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2035 -0.5232 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7777 -0.7405 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8595 1.0071 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6393 1.0710 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5495 -0.6810 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1482 1.2278 1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0369 -0.4726 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3385 0.8313 -1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2231 -0.9246 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9672 -0.8870 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0942 0.8651 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6817 -1.1858 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7834 0.5649 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3914 2.5201 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7685 -2.7799 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3773 -2.1467 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2222 -2.5784 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9864 -2.8712 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5557 0.6699 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0172 -0.4046 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4544 -1.0904 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8814 1.5890 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2521 -2.6666 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2198 -0.4465 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 11 2 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 12 1 0 0 0 0
9 15 2 0 0 0 0
10 16 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 19 2 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-heptyl-1-methylquinolin-4-one
4.2 InChl
InChI=1S/C17H23NO/c1-3-4-5-6-7-10-14-13-17(19)15-11-8-9-12-16(15)18(14)2/h8-9,11-13H,3-7,10H2,1-2H3
4.3 InChlKey
HCUSLQJBGQJQCB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCC1=CC(=O)C2=CC=CC=C2N1C
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
