3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 77 0 1 0 0 0 0 0999 V2000
3.6158 0.0651 1.1953 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8715 2.8302 2.2777 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.2062 2.1771 0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3824 0.6756 -1.7224 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6037 -0.4544 -3.4526 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7070 0.8534 1.7375 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8356 -0.7786 2.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3571 2.8311 3.3290 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0342 4.3929 1.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7303 0.8785 0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1207 2.1550 2.7632 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5542 1.0883 0.2977 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.7211 0.1112 -0.3292 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9155 -3.4630 -3.0376 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2146 0.8144 1.0226 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0239 -0.1036 0.9231 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2312 0.5452 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1488 1.9293 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6926 -1.6027 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4016 3.2589 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8814 -2.4637 1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7019 1.1527 -1.9622 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2969 -0.9808 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4227 4.0952 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9263 4.0730 -2.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7868 1.7668 -3.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0118 0.5828 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6406 -0.0303 -2.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9225 0.5444 -4.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2003 -2.7064 2.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6624 -3.0170 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4658 -0.6049 -0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6654 -2.1808 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2997 -3.5024 3.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7619 -3.8130 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0032 -1.4292 -1.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2029 -3.0052 -1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0806 -4.0556 2.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3718 -2.6294 -2.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6812 0.6477 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7109 0.1434 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8832 0.9763 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3444 -0.5234 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1941 2.1529 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1454 1.3726 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2392 -1.9921 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0649 -1.7413 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3477 3.0557 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2401 -0.1063 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0111 1.8676 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0380 3.5426 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8114 4.9965 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4435 4.4117 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8471 3.5001 -3.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3516 4.9968 -2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9779 4.3437 -1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9203 2.3745 -3.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6922 2.3794 -3.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6729 0.2626 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3664 -0.8768 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4843 0.7502 -5.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9419 0.1424 -4.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6013 -2.2786 3.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4251 -2.8370 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9736 0.3257 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7546 -2.4942 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5484 -3.6905 4.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3702 -4.2434 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9143 -1.1252 -2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7015 -3.9379 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9369 -4.6749 2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1873 3.0988 4.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4773 4.9938 2.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4578 -4.3330 -3.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7626 -3.1908 -3.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 12 1 0 0 0 0
1 23 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 11 2 0 0 0 0
3 15 1 0 0 0 0
4 22 1 0 0 0 0
4 27 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
8 72 1 0 0 0 0
9 73 1 0 0 0 0
10 27 2 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
13 49 1 0 0 0 0
14 39 1 0 0 0 0
14 74 1 0 0 0 0
14 75 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 48 1 0 0 0 0
21 30 2 0 0 0 0
21 31 1 0 0 0 0
22 26 1 0 0 0 0
22 28 1 0 0 0 0
22 50 1 0 0 0 0
23 32 2 0 0 0 0
23 33 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 29 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 34 1 0 0 0 0
30 63 1 0 0 0 0
31 35 2 0 0 0 0
31 64 1 0 0 0 0
32 36 1 0 0 0 0
32 65 1 0 0 0 0
33 37 2 0 0 0 0
33 66 1 0 0 0 0
34 38 2 0 0 0 0
34 67 1 0 0 0 0
35 38 1 0 0 0 0
35 68 1 0 0 0 0
36 39 2 0 0 0 0
36 69 1 0 0 0 0
37 39 1 0 0 0 0
37 70 1 0 0 0 0
38 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate
4.2 InChl
InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)/t21-,23-,24+/m0/s1
4.3 InChlKey
MLBVMOWEQCZNCC-OEMFJLHTSA-N
4.4 Canonical SMILES
CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2CCOC2)OP(=O)(O)O)S(=O)(=O)C3=CC=C(C=C3)N
4.5 lsomeric SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)OP(=O)(O)O)S(=O)(=O)C3=CC=C(C=C3)N
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
