3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
-2.6587 -0.4416 -1.2458 P 0 0 2 0 0 0 0 0 0 0 0 0
2.7794 -4.2585 -0.6430 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5140 -1.6714 -1.2538 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9005 -4.1308 1.2876 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2840 -1.3134 -1.3109 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5894 -1.1238 -0.9550 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5531 -1.3391 -0.2334 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7694 2.6479 1.5488 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2798 -0.3394 -2.6162 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3116 3.4672 -0.5860 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7913 2.4959 1.1892 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3998 -0.7386 -0.2580 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1238 0.8016 0.2053 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3005 0.9837 -0.4740 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7948 -3.1221 0.1206 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8686 -1.9399 -0.8405 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4210 -2.9406 0.7337 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6209 -2.4896 -0.4772 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9309 -3.2666 1.1147 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.6198 -1.6926 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4490 0.2489 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7562 -0.4157 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0213 1.0118 1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3644 1.5964 1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3678 1.9042 -1.1066 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1308 2.8892 -1.9817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7668 -0.9788 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6098 2.6342 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1543 -1.4475 1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6162 -0.1430 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1120 4.2241 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3911 -1.0806 2.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8530 0.2241 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4051 5.5323 0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4852 4.4568 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2404 -0.2446 1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4458 -2.2046 -1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 -2.1799 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3330 -3.3409 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8883 -3.3712 0.5945 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7978 -4.1759 1.7108 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9925 -2.4188 1.8035 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.3922 -0.7902 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2950 -2.3104 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5350 -0.2063 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2145 0.9263 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 -3.9424 1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1705 0.3417 2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3436 1.8092 1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0745 1.1150 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0811 1.5036 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6319 1.3453 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8084 3.5146 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4436 3.5639 -2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7225 2.3731 -2.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4963 -2.0985 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3526 0.2360 -1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2609 3.6709 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6928 -1.4455 3.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5152 0.8739 -0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9989 6.1478 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5701 5.3462 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2146 6.1065 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1511 4.9729 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4061 5.0565 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9423 3.5076 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2035 0.0411 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
1 9 2 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
3 16 1 0 0 0 0
3 18 1 0 0 0 0
4 17 1 0 0 0 0
4 47 1 0 0 0 0
5 20 1 0 0 0 0
6 22 2 0 0 0 0
7 27 1 0 0 0 0
8 24 2 0 0 0 0
10 28 1 0 0 0 0
10 31 1 0 0 0 0
11 28 2 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 22 1 0 0 0 0
13 24 1 0 0 0 0
13 50 1 0 0 0 0
14 25 1 0 0 0 0
14 51 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
29 32 1 0 0 0 0
29 56 1 0 0 0 0
30 33 2 0 0 0 0
30 57 1 0 0 0 0
31 34 1 0 0 0 0
31 35 1 0 0 0 0
31 58 1 0 0 0 0
32 36 2 0 0 0 0
32 59 1 0 0 0 0
33 36 1 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
M ISO 4 19 13 40 2 41 2 42 2
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-3-hydroxy-4-(trideuterio(113C)methyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
4.2 InChl
InChI=1S/C22H31FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-9,13-14,16,18,20,28H,10-12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36?/m0/s1/i4+1D3
4.3 InChlKey
AUCMMBUJMPELAC-SBMHIBAOSA-N
4.4 Canonical SMILES
CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2CCC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3
4.5 lsomeric SMILES
[2H][13C]([2H])([2H])[C@]1([C@@H]([C@H](O[C@H]1N2CCC(=O)NC2=O)COP(=O)(N[C@@H](C)C(=O)OC(C)C)OC3=CC=CC=C3)O)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
