3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 70 0 1 0 0 0 0 0999 V2000
-1.3346 0.2667 -0.6805 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3389 0.6736 1.6317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6067 0.1148 -1.8983 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2207 0.8441 1.1961 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5158 1.7045 -0.7819 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3108 -3.1548 -2.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4062 1.5911 -0.1198 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9237 1.1657 0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4662 -3.8983 -0.2414 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3085 -4.5991 -0.6426 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3479 -0.9779 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4087 -1.3213 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2132 0.2728 -1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2197 -0.3908 1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7131 0.5873 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9260 -0.7324 -1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7288 2.1693 -0.1783 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7731 3.6307 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8078 -2.3794 1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5351 1.0436 -2.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4271 -0.5104 2.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5353 1.6866 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9860 0.3399 0.5352 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6757 1.2645 0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9881 -1.0609 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0168 -2.4992 2.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3634 2.1514 -1.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4342 3.7173 1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8549 4.5635 -0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8180 -1.5734 3.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8579 2.4703 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0412 0.6143 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6789 -1.8120 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6955 -3.1900 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2890 1.0520 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3639 -3.8242 -1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8332 -1.7750 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3377 -1.6550 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9300 -0.4038 -2.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0336 2.1555 -1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8016 3.9965 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1925 -3.0989 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1593 0.7985 -3.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0447 0.1953 3.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9268 1.9445 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8649 0.2818 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2237 1.8748 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8286 -1.6371 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1566 -0.9901 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1007 1.6790 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5561 -3.3187 3.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6309 2.7747 -2.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4282 3.3490 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1499 3.1629 2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4775 4.7601 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1999 4.2996 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9831 5.6019 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0902 4.5148 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9667 -1.6873 4.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5015 3.3376 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5083 -1.9124 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8294 -1.2578 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8576 -3.1003 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5041 -3.8003 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3942 -4.4749 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0705 1.2867 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3702 -5.1430 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5650 -4.6427 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 32 1 0 0 0 0
2 24 2 0 0 0 0
3 32 2 0 0 0 0
4 35 1 0 0 0 0
4 66 1 0 0 0 0
5 35 2 0 0 0 0
6 36 2 0 0 0 0
7 17 1 0 0 0 0
7 32 1 0 0 0 0
7 47 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 50 1 0 0 0 0
9 34 1 0 0 0 0
9 36 1 0 0 0 0
9 65 1 0 0 0 0
10 36 1 0 0 0 0
10 67 1 0 0 0 0
10 68 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
13 15 1 0 0 0 0
13 20 2 0 0 0 0
14 15 1 0 0 0 0
14 21 2 0 0 0 0
15 22 2 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 24 1 0 0 0 0
17 40 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 41 1 0 0 0 0
19 26 1 0 0 0 0
19 42 1 0 0 0 0
20 27 1 0 0 0 0
20 43 1 0 0 0 0
21 30 1 0 0 0 0
21 44 1 0 0 0 0
22 31 1 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 35 1 0 0 0 0
23 46 1 0 0 0 0
25 33 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 30 2 0 0 0 0
26 51 1 0 0 0 0
27 31 2 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
33 34 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid
4.2 InChl
InChI=1S/C26H32N4O6/c1-15(2)22(23(31)29-21(24(32)33)12-7-13-28-25(27)34)30-26(35)36-14-20-18-10-5-3-8-16(18)17-9-4-6-11-19(17)20/h3-6,8-11,15,20-22H,7,12-14H2,1-2H3,(H,29,31)(H,30,35)(H,32,33)(H3,27,28,34)/t21-,22-/m0/s1
4.3 InChlKey
ZJLNQOIFTYLCHC-VXKWHMMOSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)NC(CCCNC(=O)N)C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
4.5 lsomeric SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
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
