3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
5.8060 2.4701 -1.0745 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4542 -0.3282 0.1794 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9224 0.1580 1.2284 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0500 -1.6503 1.4478 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9117 -1.5573 0.4041 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5098 -0.9248 -0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3594 -0.0939 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2246 -1.4385 -0.2720 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6231 0.4329 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4514 1.2952 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3900 -2.2487 -1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6912 1.8481 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2745 -0.6369 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2845 0.4729 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0840 0.6490 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0793 -0.2279 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2541 0.3229 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 2.0311 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3953 1.7156 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3782 2.5667 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2622 -0.5568 -0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0925 -1.9271 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9088 -2.3720 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0992 -1.7701 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2505 -0.2961 -1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6362 -0.7078 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7757 0.7539 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4955 -2.0629 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2283 -0.4099 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3443 1.0248 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7541 0.7023 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8450 2.1299 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5309 -2.7289 -0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9938 -1.6097 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9893 -3.0421 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3361 1.0387 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4203 2.4744 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2692 2.4603 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6923 1.4013 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1296 0.5642 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4321 2.7010 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4729 3.6459 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1943 -0.2080 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8613 -2.6219 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7200 -3.4325 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 13 2 0 0 0 0
5 16 1 0 0 0 0
5 23 2 0 0 0 0
6 7 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 11 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate
4.2 InChl
InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3
4.3 InChlKey
COYBRKAVBMYYSF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC(C)OC(=O)COC1=C2C(=C(C=C1)Cl)C=CC=N2
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
