3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 0 0 0 0 0 0999 V2000
4.7872 -2.8171 0.5286 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2171 0.7659 -0.6285 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4619 -0.0865 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8383 -0.0974 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3424 -0.2207 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9581 0.0704 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0590 -0.2462 -0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3353 0.0260 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1753 -0.4056 -1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4563 0.1605 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5227 -0.4380 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8333 0.0824 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9918 0.1878 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5041 0.7530 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0066 -1.6374 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0765 -0.4696 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3340 -1.7320 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6958 2.0770 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3626 0.1368 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2666 1.9159 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3412 -0.5276 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5287 1.8612 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0651 0.6414 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3965 -0.9103 0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3299 0.8465 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9740 -1.0411 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8958 0.7113 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4936 -1.1415 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4042 0.6124 -1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8876 -0.7263 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8344 1.0238 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1082 -1.0686 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2093 0.6799 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4494 -0.9202 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4148 0.8338 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0030 -1.3524 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1044 0.3443 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3578 1.1149 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3665 -0.6369 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9192 -0.8641 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9225 0.8863 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9042 1.1261 1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9184 -0.6267 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4583 -2.5610 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2989 2.5010 -1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6922 2.7683 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6608 2.0643 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1500 0.2157 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5011 -0.8048 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4862 0.9614 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9075 2.8993 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7749 -1.4733 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0915 2.7770 0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0448 0.6013 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 6 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 15 2 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 19 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 21 2 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
22 23 2 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-2-undecylquinolin-4-one
4.2 InChl
InChI=1S/C21H31NO/c1-3-4-5-6-7-8-9-10-11-14-18-17-21(23)19-15-12-13-16-20(19)22(18)2/h12-13,15-17H,3-11,14H2,1-2H3
4.3 InChlKey
ZLIHBZFNMQLPOT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC1=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 三七 |
Sanchi |
Radix Notoginseng |
| 吴茱萸 |
Medicil Evodia Fruit |
Fructus Evodiae |
7. 相关靶点
8. 相关疾病
