3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
0.0783 0.3653 0.0060 P 0 0 1 0 0 0 0 0 0 0 0 0
-2.2945 1.5229 0.7062 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.5329 -2.6720 -1.4958 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1305 -2.9365 -0.7026 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8926 1.2513 1.4959 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.3129 -0.9769 0.7932 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0983 -2.4802 0.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0789 -0.4368 -0.8016 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0808 1.8595 -0.6049 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1259 0.3079 1.4988 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2087 -0.4562 -0.5498 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5077 -0.2303 -0.5822 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0522 -1.4511 0.0093 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5473 -2.6647 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5661 -1.3707 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5280 -2.5427 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0218 -3.2192 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9750 -3.2866 1.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3821 -0.5713 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7951 2.8921 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9854 0.4285 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1067 -1.7082 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5302 2.9637 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9525 3.8728 -1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4346 -1.8451 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3133 0.2915 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0378 -0.8454 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4228 4.0161 0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8450 4.9251 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5801 4.9968 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7732 -1.5133 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6419 -0.2333 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8789 -2.6471 -1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9223 -3.5944 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4538 -2.7179 -0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9557 -1.5338 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7102 -2.6586 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1130 -3.3002 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5952 -4.2236 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6030 -2.7814 2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0659 -3.3484 1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5640 -4.3020 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 2.2248 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3826 3.8218 -2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9942 4.0732 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9676 5.6888 -1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2748 5.8164 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
1 10 2 0 0 0 0
1 12 1 0 0 0 0
2 21 1 0 0 0 0
3 22 1 0 0 0 0
4 25 1 0 0 0 0
5 26 1 0 0 0 0
6 27 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
11 15 2 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 26 1 0 0 0 0
22 25 2 0 0 0 0
23 28 1 0 0 0 0
23 43 1 0 0 0 0
24 29 2 0 0 0 0
24 44 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
28 30 2 0 0 0 0
28 45 1 0 0 0 0
29 30 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
4.2 InChl
InChI=1S/C18H17F5NO5P/c1-9(2)27-18(25)10(3)24-30(26,28-11-7-5-4-6-8-11)29-17-15(22)13(20)12(19)14(21)16(17)23/h4-10H,1-3H3,(H,24,26)/t10-,30+/m0/s1
4.3 InChlKey
MIILDBHEJQLACD-PAUNIHGJSA-N
4.4 Canonical SMILES
CC(C)OC(=O)C(C)NP(=O)(OC1=CC=CC=C1)OC2=C(C(=C(C(=C2F)F)F)F)F
4.5 lsomeric SMILES
C[C@@H](C(=O)OC(C)C)N[P@@](=O)(OC1=CC=CC=C1)OC2=C(C(=C(C(=C2F)F)F)F)F
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
