3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 63 0 1 0 0 0 0 0999 V2000
2.5830 -0.1424 1.6607 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7425 2.6378 1.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5191 -0.9355 2.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6481 0.3623 2.5074 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4963 2.0810 -2.3334 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2629 2.0603 -0.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8954 1.1593 0.7595 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.2605 1.0565 -0.7708 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1300 -3.4665 -2.5955 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5568 1.2245 1.0004 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6118 0.9167 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8744 0.5647 0.5366 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8170 2.0063 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3303 3.4583 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8104 -0.9742 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2175 4.1106 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2031 4.3055 -1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3381 -1.1290 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1623 -1.6431 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6607 -0.8901 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6107 -2.1445 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4197 1.7601 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7799 -1.9897 1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7949 -1.9151 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2559 -1.6669 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2060 -2.9213 -1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0300 -2.6084 1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0450 -2.5337 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5285 -2.6826 -1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6625 -2.8804 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6571 2.8194 -2.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3394 0.8843 2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5363 1.5133 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5975 -0.1233 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6503 0.8690 1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9212 1.5817 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8129 2.0056 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3261 3.4784 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2437 -1.3211 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2581 -1.3433 1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6515 0.8657 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2007 4.1832 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5640 3.5471 1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8107 5.1242 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8131 5.3257 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2297 3.8759 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2317 4.3634 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9932 2.9532 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2456 -0.1035 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5797 -2.3488 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2983 -1.7807 2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3246 -1.6519 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2869 -1.4705 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6286 -3.7094 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5112 -2.8777 2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5375 -2.7456 -1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6359 -3.3619 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0899 -3.2957 -2.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6043 -4.2050 -3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5891 3.0065 -3.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6915 3.7802 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5620 2.2373 -2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 48 1 0 0 0 0
5 22 1 0 0 0 0
5 31 1 0 0 0 0
6 22 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
8 41 1 0 0 0 0
9 29 1 0 0 0 0
9 58 1 0 0 0 0
9 59 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
20 49 1 0 0 0 0
21 26 2 0 0 0 0
21 50 1 0 0 0 0
23 27 1 0 0 0 0
23 51 1 0 0 0 0
24 28 2 0 0 0 0
24 52 1 0 0 0 0
25 29 2 0 0 0 0
25 53 1 0 0 0 0
26 29 1 0 0 0 0
26 54 1 0 0 0 0
27 30 2 0 0 0 0
27 55 1 0 0 0 0
28 30 1 0 0 0 0
28 56 1 0 0 0 0
30 57 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
4.2 InChl
InChI=1S/C22H31N3O5S/c1-16(2)14-25(31(28,29)19-11-9-18(23)10-12-19)15-21(26)20(24-22(27)30-3)13-17-7-5-4-6-8-17/h4-12,16,20-21,26H,13-15,23H2,1-3H3,(H,24,27)/t20-,21+/m0/s1
4.3 InChlKey
MCKQAQBPQJWKNY-LEWJYISDSA-N
4.4 Canonical SMILES
CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC)O)S(=O)(=O)C2=CC=C(C=C2)N
4.5 lsomeric SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC)O)S(=O)(=O)C2=CC=C(C=C2)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
