3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
1.0971 0.1451 0.9446 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.4081 0.7113 1.0727 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1234 0.0316 2.4539 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4524 -1.2211 1.1551 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2375 1.3080 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6343 0.7523 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7208 -1.3828 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6187 1.5973 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 -1.3856 -1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8303 0.3731 0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5939 -2.5504 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5829 0.9344 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8233 2.0728 -1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2635 -2.5822 -1.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0351 0.8489 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2989 -3.7469 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0316 1.6987 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1337 -3.7629 -1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6092 -0.0100 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7514 2.1266 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8037 0.2376 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9461 2.3744 -0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9721 1.4299 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2954 1.3978 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0525 2.2798 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6957 1.8976 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6540 -0.4744 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8395 -0.2909 1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7208 -2.5490 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8210 2.7329 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1339 -2.5945 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9758 0.5567 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1975 -4.6661 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9696 2.0685 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0963 -4.6944 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9925 2.9032 -0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6113 -0.4898 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0807 3.3058 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9027 1.6237 -1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1990 -1.9031 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5844 -1.4115 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 5 1 0 0 0 0
2 12 1 0 0 0 0
4 19 1 0 0 0 0
4 40 1 0 0 0 0
4 41 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
10 15 2 0 0 0 0
10 28 1 0 0 0 0
11 16 2 0 0 0 0
11 29 1 0 0 0 0
12 19 1 0 0 0 0
12 20 2 0 0 0 0
13 17 2 0 0 0 0
13 30 1 0 0 0 0
14 18 2 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(diphenylphosphorylmethoxy)aniline
4.2 InChl
InChI=1S/C19H18NO2P/c20-18-13-7-8-14-19(18)22-15-23(21,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14H,15,20H2
4.3 InChlKey
SAXDBXNLDREPOW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)P(=O)(COC2=CC=CC=C2N)C3=CC=CC=C3
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
