3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
-0.7060 1.7281 -2.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5612 2.5884 1.8901 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2655 3.6377 0.8391 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6502 1.4183 -0.2651 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2435 -0.8857 1.7124 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3936 -0.1265 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7495 0.6326 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3770 -1.0582 -1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4895 0.4573 -0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4967 1.3872 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1252 -0.3022 -1.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6136 -0.9132 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8411 -0.0371 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6740 1.2624 -1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0582 -0.8190 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2636 0.1020 0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8640 2.1725 -0.4797 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9912 1.2703 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4914 -0.6824 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3653 0.1774 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3068 2.8738 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6999 0.2242 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9912 -1.1932 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1347 0.3352 1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5550 -1.8379 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2246 -1.9495 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3899 -3.2065 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0509 -3.3194 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6256 -3.9362 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7182 0.6055 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4546 1.3521 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4823 -0.0682 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0904 -1.8603 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8303 -1.5405 -2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1349 -0.2805 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7820 2.1971 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0396 1.8700 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4001 0.3874 -2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4021 -1.0081 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8827 -1.6593 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3717 -1.4759 0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1024 0.4793 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6048 0.7404 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8121 -1.3190 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3104 -1.6021 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5192 0.9835 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0184 0.8728 1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4922 0.6185 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6487 2.9551 -1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8860 1.8732 -1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6964 0.8250 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2773 -1.1817 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7306 -1.4645 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5659 -0.3570 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9605 0.7126 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5054 1.0008 2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6241 1.2001 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7566 -1.0637 2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7669 -1.4854 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8854 3.0587 2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8368 -3.6876 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4598 -3.9075 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4775 -5.0015 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 21 1 0 0 0 0
2 60 1 0 0 0 0
3 21 2 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
4 46 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
5 58 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 30 1 0 0 0 0
7 10 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 22 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 57 1 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
26 59 1 0 0 0 0
27 29 1 0 0 0 0
27 61 1 0 0 0 0
28 29 2 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(4-hexylcyclohexanecarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
4.2 InChl
InChI=1S/C24H34N2O3/c1-2-3-4-5-8-17-11-13-18(14-12-17)23(27)26-22(24(28)29)15-19-16-25-21-10-7-6-9-20(19)21/h6-7,9-10,16-18,22,25H,2-5,8,11-15H2,1H3,(H,26,27)(H,28,29)/t17?,18?,22-/m0/s1
4.3 InChlKey
OAPLXKOJCXRGSJ-IRZJEQJZSA-N
4.4 Canonical SMILES
CCCCCCC1CCC(CC1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O
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
