3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 1 0 0 0 0 0999 V2000
6.0136 2.6613 -0.3169 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.6034 0.2446 -1.7680 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.7872 -1.2261 0.2345 P 0 0 2 0 0 0 0 0 0 0 0 0
-3.4731 1.2622 0.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2754 0.5949 -0.7395 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9674 -1.2713 1.3408 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8790 -2.3151 -0.7940 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3994 -0.7644 0.5631 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3133 -1.2958 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0371 -0.9924 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8991 0.4289 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2027 -1.0539 1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.8418 1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4663 2.6371 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6254 -0.0096 -1.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8436 -0.5538 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0039 3.4519 1.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1003 0.2139 -2.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3176 0.7539 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5284 -1.5952 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4769 1.0204 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6873 -1.3287 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1616 -0.0209 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2457 -2.2973 1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4038 -0.5970 2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1125 0.0006 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9433 -1.7081 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2487 0.5762 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0996 -0.3306 2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2759 -2.0548 1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3204 0.1691 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5274 -0.1349 2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6814 -1.8398 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8976 -1.1660 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4735 2.9545 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7859 2.7964 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4469 -1.0842 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0400 0.4414 -2.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6678 3.2946 2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0016 3.1412 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9841 4.5186 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7024 -0.2245 -1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3301 1.2843 -2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4035 -0.2311 -3.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7789 1.5629 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1684 -2.6181 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2082 -2.1523 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 23 1 0 0 0 0
3 6 1 0 0 0 0
3 7 2 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 34 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3,4-dichlorophenyl)methylamino]propyl-(diethoxymethyl)phosphinic acid
4.2 InChl
InChI=1S/C15H24Cl2NO4P/c1-3-21-15(22-4-2)23(19,20)9-5-8-18-11-12-6-7-13(16)14(17)10-12/h6-7,10,15,18H,3-5,8-9,11H2,1-2H3,(H,19,20)
4.3 InChlKey
GJZVQXWEIYRHBE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(OCC)P(=O)(CCCNCC1=CC(=C(C=C1)Cl)Cl)O
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
