3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 0 0 0 0 0 0999 V2000
1.8507 -1.1084 -2.6539 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1767 -2.0495 2.1125 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5144 1.0975 -0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6356 -2.0837 -1.2683 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4175 -0.4172 1.4660 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6802 2.1663 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3715 2.9513 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9503 3.0099 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8440 2.0658 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1177 2.8997 0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2144 2.1534 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8063 3.8347 -1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3264 2.0321 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2043 -0.9758 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8550 -1.2322 -1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0755 -0.1013 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8716 -1.8865 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4978 -2.0658 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7191 -1.6365 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4139 -2.4887 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8566 -1.6300 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5515 -2.4823 1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7729 -2.0530 1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5706 1.4597 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8216 1.5577 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4834 3.6820 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1767 3.5181 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0614 3.7013 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9489 1.3371 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6768 1.4978 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2933 3.4280 -0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9954 3.6553 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1717 1.4587 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1048 2.7796 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3377 1.5649 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0169 4.5867 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7345 4.3751 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5802 3.1980 -2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2222 2.6582 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1689 1.5382 1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6591 -1.9252 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8975 -0.4948 -1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4246 -0.2979 -1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9929 -1.8747 -2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2606 -2.8572 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7436 -1.2304 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5065 -2.8617 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8097 -1.2953 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4736 -2.8213 2.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 23 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 16 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 12 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 13 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 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 47 1 0 0 0 0
21 23 2 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methylheptyl 4-(2,4-dichlorophenoxy)butanoate
4.2 InChl
InChI=1S/C18H26Cl2O3/c1-14(2)7-4-3-5-11-23-18(21)8-6-12-22-17-10-9-15(19)13-16(17)20/h9-10,13-14H,3-8,11-12H2,1-2H3
4.3 InChlKey
RKZULGKMTDEQNJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCCCOC(=O)CCCOC1=C(C=C(C=C1)Cl)Cl
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
