3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 68 0 1 0 0 0 0 0999 V2000
1.1766 4.6283 -1.9549 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5178 0.4996 -1.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5438 2.7958 -0.4665 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6930 0.1834 2.5141 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4320 -3.9068 -1.3825 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3854 -2.5120 0.1761 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5481 2.4955 0.6672 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2545 1.0533 0.9142 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0122 -0.2820 0.2620 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0593 -1.1102 0.5367 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3949 1.7682 1.8239 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8659 1.1811 1.2059 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7991 0.9179 2.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2567 2.9760 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1865 -1.1125 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2347 -2.1981 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4640 -0.2663 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5603 -1.6330 -2.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7876 0.2955 -0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7977 0.1758 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8412 -0.8045 -2.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4629 3.2337 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3529 0.3061 1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0339 -2.2643 -0.3325 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9826 -3.3082 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0525 4.6500 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4156 -2.8941 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3806 -3.9808 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4324 -2.7309 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8078 6.3948 -2.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6956 -4.5514 -1.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9974 2.0768 2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8794 1.1800 1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1631 1.3055 3.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5409 -0.1345 2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4617 3.7523 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3406 3.4046 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1102 -1.6070 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2833 -2.7387 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0039 -2.9334 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3820 0.5600 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3044 -0.8896 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0144 1.0383 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7285 -1.0163 -2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6695 -2.4579 -2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0324 1.0386 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7497 0.8192 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0068 -0.3602 -3.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6965 -1.4611 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6886 -0.0570 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3470 -1.2521 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7699 -1.9141 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9459 -4.0958 -0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 5.0955 0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9620 5.2532 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6385 -4.7366 1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3446 -4.4929 1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4413 -3.2596 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1585 -3.5295 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7181 -2.2216 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5075 -2.0175 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1862 6.7200 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7332 6.9761 -2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2615 6.5767 -3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4358 -3.8331 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0306 -5.0123 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5668 -5.3351 -2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 30 1 0 0 0 0
2 20 2 0 0 0 0
3 22 2 0 0 0 0
4 23 2 0 0 0 0
5 27 1 0 0 0 0
5 31 1 0 0 0 0
6 27 2 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 43 1 0 0 0 0
9 15 1 0 0 0 0
9 23 1 0 0 0 0
9 50 1 0 0 0 0
10 20 1 0 0 0 0
10 24 1 0 0 0 0
10 51 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 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
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 26 1 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
24 52 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R)-2-[[(2S,4S)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
4.2 InChl
InChI=1S/C21H36N4O5S/c1-13(2)18(20(28)30-3)24-19(27)16-10-15(11-25(16)17(26)12-31-4)23-21(29)22-14-8-6-5-7-9-14/h13-16,18H,5-12H2,1-4H3,(H,24,27)(H2,22,23,29)/t15-,16-,18+/m0/s1
4.3 InChlKey
RTJQWWITIXUNFH-XYJFISCASA-N
4.4 Canonical SMILES
CC(C)[C@H](C(=O)OC)NC(=O)[C@@H]1C[C@@H](CN1C(=O)CSC)NC(=O)NC2CCCCC2
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
