3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 1 0 0 0 0 0999 V2000
-0.9605 -1.7435 1.7732 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6188 -1.2941 2.9765 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1974 -2.6039 1.8217 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4183 2.8426 0.4103 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1766 0.8160 -1.8545 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1937 4.2493 -1.7659 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3474 2.1130 -1.8237 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0149 -4.2911 -1.6979 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5811 -0.3752 0.8143 N 0 0 1 0 0 0 0 0 0 0 0 0
3.6038 0.0091 0.2428 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7552 2.1349 0.8512 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5807 -0.7392 -0.0774 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0829 0.7583 1.5148 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1891 0.2783 0.1457 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6020 0.6068 1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4598 -0.9044 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0407 -0.6546 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3757 2.0199 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1695 -2.5037 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4503 3.2736 0.2957 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7867 3.5579 1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4894 0.3059 -0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4202 -1.9083 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8748 -3.6996 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6508 3.1304 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6313 3.7494 2.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8148 2.4588 0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9091 -0.0570 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3762 -2.5087 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8309 -4.2999 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0816 -3.7045 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7521 -0.3375 -1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4004 -0.1171 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0674 -0.6704 -1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7316 -0.4598 0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4128 4.1975 -3.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2730 -3.6292 -1.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2654 0.8178 2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0665 1.1477 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8650 -0.2012 2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0794 1.5111 1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6902 -1.8272 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8321 -1.0600 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2547 0.2071 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5436 -1.4987 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9184 -0.5116 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3056 1.3509 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7900 4.1411 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1985 4.4937 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6622 -0.9757 1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9084 -4.1828 0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3003 2.8295 3.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8996 4.5349 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5840 4.0463 2.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7697 2.6998 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0153 2.3531 -0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4930 1.4866 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3263 -1.9922 -0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5957 -5.2311 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4078 -0.3060 -2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8025 0.1179 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7651 -0.8995 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1657 -0.5138 1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4638 4.0544 -3.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1158 3.3955 -3.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8465 5.1513 -3.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7968 -3.5797 -0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1655 -2.6436 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8923 -4.2336 -2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
4 18 2 0 0 0 0
5 22 2 0 0 0 0
6 25 1 0 0 0 0
6 36 1 0 0 0 0
7 25 2 0 0 0 0
8 31 1 0 0 0 0
8 37 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
10 46 1 0 0 0 0
11 18 1 0 0 0 0
11 20 1 0 0 0 0
11 47 1 0 0 0 0
12 34 2 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
20 48 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
21 49 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
23 50 1 0 0 0 0
24 30 2 0 0 0 0
24 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
29 31 2 0 0 0 0
29 58 1 0 0 0 0
30 31 1 0 0 0 0
30 59 1 0 0 0 0
32 34 1 0 0 0 0
32 60 1 0 0 0 0
33 35 2 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R)-2-[[(2S,4S)-1-(4-methoxyphenyl)sulfonyl-4-(pyridine-4-carbonylamino)piperidine-2-carbonyl]amino]-3-methylbutanoate
4.2 InChl
InChI=1S/C25H32N4O7S/c1-16(2)22(25(32)36-4)28-24(31)21-15-18(27-23(30)17-9-12-26-13-10-17)11-14-29(21)37(33,34)20-7-5-19(35-3)6-8-20/h5-10,12-13,16,18,21-22H,11,14-15H2,1-4H3,(H,27,30)(H,28,31)/t18-,21-,22+/m0/s1
4.3 InChlKey
PLVAWHPBJIYPFZ-YUXAGFNASA-N
4.4 Canonical SMILES
CC(C)[C@H](C(=O)OC)NC(=O)[C@@H]1C[C@H](CCN1S(=O)(=O)C2=CC=C(C=C2)OC)NC(=O)C3=CC=NC=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
