3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 0 0 0 0 0 0999 V2000
-6.0699 0.1748 -3.1832 P 0 0 0 0 0 0 0 0 0 0 0 0
-6.7433 3.7612 1.5863 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.2260 -3.1997 0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2166 1.0399 -1.8236 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5281 2.6995 0.3841 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5460 -0.4871 1.4118 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7919 -2.9987 -0.7770 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2770 -0.8987 -3.1010 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5807 1.2074 -4.3196 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0333 5.1425 0.7947 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2571 3.9907 2.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7055 -0.3988 -3.4341 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7956 3.3887 2.5899 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5821 -2.8180 1.4027 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4290 0.8591 -0.5066 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5531 -1.6494 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0832 -1.6837 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8282 -1.1240 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8083 -2.2093 -0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6282 -0.6394 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0082 -2.6940 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3944 -1.2619 0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9021 -1.1917 -1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7343 -2.1415 1.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9856 -2.6942 1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1661 -0.6731 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4703 -2.6601 1.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6179 -0.7641 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5518 -0.4294 2.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9989 0.5662 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2203 -3.0673 1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1562 1.3989 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9463 -0.0988 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5997 -2.9607 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9325 0.9010 1.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6540 1.5693 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5570 1.3464 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9572 2.4919 -1.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7632 2.0460 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1633 3.1914 -1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0665 2.9684 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1876 -1.0923 2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4316 -2.2427 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5538 -3.1394 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2049 -3.2872 0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5642 -1.2165 -2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0778 -2.1305 2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7665 -0.3458 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8910 -3.0528 2.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4893 -1.4403 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3795 -0.8066 3.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3136 -2.7825 2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0766 -2.1543 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1930 -3.9497 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0369 1.5081 2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8314 1.1374 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3942 0.6500 1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2628 2.6753 -2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4674 1.8734 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3995 3.9096 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0057 3.5130 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3523 -1.5822 -3.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4952 0.9538 -5.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2994 5.9355 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1457 4.5599 2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
1 12 2 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 13 2 0 0 0 0
3 21 1 0 0 0 0
3 31 1 0 0 0 0
4 30 1 0 0 0 0
5 32 1 0 0 0 0
6 33 2 0 0 0 0
7 34 2 0 0 0 0
8 62 1 0 0 0 0
9 63 1 0 0 0 0
10 64 1 0 0 0 0
11 65 1 0 0 0 0
14 25 1 0 0 0 0
14 34 1 0 0 0 0
14 52 1 0 0 0 0
15 33 1 0 0 0 0
15 36 1 0 0 0 0
15 56 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 24 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 26 1 0 0 0 0
20 33 1 0 0 0 0
21 27 1 0 0 0 0
22 25 1 0 0 0 0
22 28 2 0 0 0 0
22 29 1 0 0 0 0
23 26 2 0 0 0 0
23 46 1 0 0 0 0
24 27 2 0 0 0 0
24 47 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 35 2 0 0 0 0
29 51 1 0 0 0 0
30 32 2 0 0 0 0
31 34 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 35 1 0 0 0 0
35 55 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 57 1 0 0 0 0
38 40 2 0 0 0 0
38 58 1 0 0 0 0
39 41 2 0 0 0 0
39 59 1 0 0 0 0
40 41 1 0 0 0 0
40 60 1 0 0 0 0
41 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[[[2-[6-(phenylcarbamoyl)naphthalen-2-yl]oxyacetyl]amino]methyl]-2-phosphonooxyphenyl] dihydrogen phosphate
4.2 InChl
InChI=1S/C26H24N2O11P2/c29-25(27-15-17-6-11-23(38-40(31,32)33)24(12-17)39-41(34,35)36)16-37-22-10-9-18-13-20(8-7-19(18)14-22)26(30)28-21-4-2-1-3-5-21/h1-14H,15-16H2,(H,27,29)(H,28,30)(H2,31,32,33)(H2,34,35,36)
4.3 InChlKey
SMUYYYBDKASIKY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)NC(=O)C2=CC3=C(C=C2)C=C(C=C3)OCC(=O)NCC4=CC(=C(C=C4)OP(=O)(O)O)OP(=O)(O)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
