3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
-4.7561 0.1223 0.6448 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6861 1.8148 1.5984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6548 2.7025 -1.5919 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8949 3.5506 0.0972 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8400 -0.4869 -1.3712 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9260 1.5114 -0.0307 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6052 0.6065 0.2592 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8538 -0.9923 -0.6925 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3422 0.6774 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0121 2.1482 0.6797 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8018 1.1291 1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4488 0.0566 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3548 1.3926 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9893 -1.2795 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 1.4777 -1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8604 -0.7428 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0095 -0.4383 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8884 -1.9158 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5966 0.2026 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9466 2.8701 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7396 0.0314 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8914 -2.0106 0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8068 -1.9255 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9964 -0.2416 1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4877 0.2970 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7438 -3.2521 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7340 -3.3481 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6472 -3.9573 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5835 2.9109 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5879 1.6429 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1398 0.6648 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1273 1.1374 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2356 0.9976 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6013 1.6168 -2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9385 2.4777 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5195 -1.2666 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1359 -0.7511 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8183 -1.3453 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6683 0.9985 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2621 1.0421 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6395 -1.1719 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1733 -1.5534 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7730 -2.4430 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2018 -2.3973 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3241 -2.1437 -1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9853 -0.6468 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6324 -0.7284 2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1062 0.8222 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5487 0.0893 -1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9691 0.0155 -1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3732 1.3811 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4541 -3.7273 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8892 -3.9168 0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5056 -4.9973 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2845 3.1814 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 13 2 0 0 0 0
3 20 1 0 0 0 0
3 55 1 0 0 0 0
4 20 2 0 0 0 0
5 21 2 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 39 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 41 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 20 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
14 18 1 0 0 0 0
14 22 2 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
18 26 2 0 0 0 0
19 40 1 0 0 0 0
22 27 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 28 2 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
4.2 InChl
InChI=1S/C20H27N3O5/c1-19(2,3)28-18(27)23-20(4,5)17(26)22-15(16(24)25)10-12-11-21-14-9-7-6-8-13(12)14/h6-9,11,15,21H,10H2,1-5H3,(H,22,26)(H,23,27)(H,24,25)/t15-/m0/s1
4.3 InChlKey
DSCBSBPYDCIRPP-HNNXBMFYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(C)(C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O
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
