3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-4.0296 -1.0837 -2.3832 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.5099 3.1065 0.6610 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2389 -1.1054 0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2351 -1.7166 -0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9459 2.0391 0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7391 0.3617 -1.5267 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7289 0.1204 0.6684 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8767 -1.2576 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8835 -1.5647 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5890 -0.1915 1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1141 -0.3702 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2749 -2.2971 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2712 -0.5244 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1106 -2.4512 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5285 0.8208 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0163 -0.5828 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8823 -0.1909 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9016 0.1359 1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6576 0.9552 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6768 1.2818 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5549 1.6915 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6932 2.8233 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9112 0.7887 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9806 0.7186 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0130 -0.7448 2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4406 -0.8233 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5794 0.4360 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 -2.9888 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8449 0.1688 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5821 -3.2634 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2310 -0.1774 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3428 1.2758 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5880 1.8445 2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0834 3.0441 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6106 2.2996 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9631 3.7651 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 21 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 15 1 0 0 0 0
5 22 1 0 0 0 0
6 15 2 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 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
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate
4.2 InChl
InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3
4.3 InChlKey
BACHBFVBHLGWSL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)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
