3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
-0.6003 -0.8052 0.9486 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0313 -1.7243 2.2783 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1042 -3.9948 -1.3289 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2767 -4.5192 -0.9888 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2131 -1.7238 -0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5689 1.3730 1.0864 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6289 0.2387 1.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3646 1.4339 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4932 -0.6369 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0120 1.2627 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7045 -0.0079 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3483 -0.4575 2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6281 2.5745 1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0513 -1.8723 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9173 2.2338 -1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4722 -0.6201 -1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5139 -1.5187 -0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4884 -2.3941 -0.1437 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7414 -0.1892 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5328 3.5525 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8248 -2.4888 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1704 3.3836 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0325 -1.8693 -1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0265 0.9944 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5678 1.9729 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5944 -1.4466 1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6790 0.0528 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9713 1.3488 -1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3447 -3.7337 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1046 3.2934 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4978 2.6659 -1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0572 3.6216 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2232 0.5628 2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5813 -1.3613 2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7524 0.2144 2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1382 2.7113 1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8973 -2.3523 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4057 2.1188 -2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6434 -0.1533 -2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1909 -1.3565 -1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4714 -2.0521 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8465 -2.6178 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9662 4.4598 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2736 -3.4589 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0829 4.1595 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6388 -2.3684 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7256 -1.4732 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4159 -0.5807 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1395 1.8403 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5270 0.6200 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5402 4.0384 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6984 2.9470 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6787 4.6404 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0601 -4.8652 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 26 1 0 0 0 0
2 26 2 0 0 0 0
3 29 1 0 0 0 0
3 54 1 0 0 0 0
4 29 2 0 0 0 0
5 18 1 0 0 0 0
5 26 1 0 0 0 0
5 47 1 0 0 0 0
6 25 1 0 0 0 0
6 27 1 0 0 0 0
6 49 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 20 1 0 0 0 0
13 36 1 0 0 0 0
14 21 1 0 0 0 0
14 37 1 0 0 0 0
15 22 1 0 0 0 0
15 38 1 0 0 0 0
16 23 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 29 1 0 0 0 0
18 42 1 0 0 0 0
19 24 1 0 0 0 0
19 27 2 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 28 2 0 0 0 0
25 30 2 0 0 0 0
27 48 1 0 0 0 0
28 31 1 0 0 0 0
28 50 1 0 0 0 0
30 32 1 0 0 0 0
30 51 1 0 0 0 0
31 32 2 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid
4.2 InChl
InChI=1S/C26H22N2O4/c29-25(30)24(13-16-14-27-23-12-6-5-7-17(16)23)28-26(31)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30)/t24-/m1/s1
4.3 InChlKey
MGHMWKZOLAAOTD-XMMPIXPASA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O
4.5 lsomeric SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CC4=CNC5=CC=CC=C54)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
