3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 1 0 0 0 0 0999 V2000
-7.1563 2.7342 0.4404 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.5302 -0.7919 0.3223 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9912 -1.3961 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7761 -1.2896 -1.5121 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3634 0.1172 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6606 0.2973 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1496 -0.1910 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8598 0.6779 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8813 -0.3375 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1083 0.9154 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6748 -0.6849 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2944 1.3312 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7781 -1.1521 0.6957 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6452 -1.1024 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5772 -2.2715 1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9619 -0.4313 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4382 0.2082 -1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4734 -0.0922 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4260 1.1872 -0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9009 -0.1421 -2.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4610 0.8871 1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9372 1.5268 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5000 -0.6908 1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1670 1.0315 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5061 1.0756 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8834 -0.6307 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3319 -1.1156 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0143 0.6120 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6247 1.5864 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0518 -0.1185 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0172 -1.1151 1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6813 0.5902 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9110 1.6979 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3624 0.0023 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5086 0.1002 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8426 -1.6389 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5385 0.5572 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1760 1.4941 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0837 2.2613 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7923 -0.1800 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4251 -2.3387 2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6648 -2.1274 2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5023 -3.2409 1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1221 -0.5863 2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7968 1.6881 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9122 0.3062 -2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8238 -1.2277 -2.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5535 0.2210 -3.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8519 1.1399 2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 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 14 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 44 1 0 0 0 0
19 22 2 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
octyl 2-(4-chloro-2-methylphenoxy)propanoate
4.2 InChl
InChI=1S/C18H27ClO3/c1-4-5-6-7-8-9-12-21-18(20)15(3)22-17-11-10-16(19)13-14(17)2/h10-11,13,15H,4-9,12H2,1-3H3
4.3 InChlKey
QWQMRXFSCXUHMR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCOC(=O)C(C)OC1=C(C=C(C=C1)Cl)C
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
