3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
-2.6575 1.7146 -1.5983 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7749 -1.5166 -2.4008 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5646 -2.7462 0.5104 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0096 -1.0284 0.7773 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3382 -0.4864 -2.3212 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2935 3.2663 -1.2188 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2541 3.2578 0.5926 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5296 -1.2367 -0.1277 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4578 0.4349 1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3481 1.4193 1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7156 -0.4919 0.2278 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2443 -1.2485 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9671 1.2255 1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3526 -0.2167 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0267 -0.6020 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0141 -1.3501 1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3030 2.3936 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2194 0.3791 -1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4931 2.6778 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9472 0.0980 -1.9957 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9515 -2.3820 2.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4606 -1.2027 -1.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5183 -1.9063 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7430 1.0607 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2159 0.1651 2.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2448 -2.2035 -1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0803 2.5549 1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8757 -1.4280 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9403 -1.1683 -1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7146 -2.0521 -1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9031 2.1072 -1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1137 1.1766 -2.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1685 0.3123 2.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7582 -2.4669 3.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8046 1.4898 1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2230 -0.1631 2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3756 0.9849 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0227 0.1025 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2922 -0.9618 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1526 -2.2252 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9740 -1.6312 1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1800 -0.3734 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3652 3.2132 0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9940 -2.1176 2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7697 -3.3682 1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0642 4.1856 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1517 -1.8753 0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0820 -2.7219 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7156 1.3796 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6941 -0.7596 2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8820 -3.2267 -1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5771 3.4699 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2778 -2.1862 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0341 -3.0337 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7271 1.8814 -3.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6209 0.7781 -3.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4230 1.7256 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9661 -1.5039 4.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4366 -3.2115 4.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7328 -2.7592 4.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7538 -0.5030 2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8813 1.5815 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3420 -3.3102 0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 31 1 0 0 0 0
2 22 1 0 0 0 0
2 30 1 0 0 0 0
3 28 1 0 0 0 0
3 63 1 0 0 0 0
4 28 2 0 0 0 0
5 29 2 0 0 0 0
6 31 2 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
7 46 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 47 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 19 2 0 0 0 0
11 28 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 25 2 0 0 0 0
14 15 1 0 0 0 0
14 24 2 0 0 0 0
15 18 2 0 0 0 0
15 23 1 0 0 0 0
16 21 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 27 2 0 0 0 0
18 20 1 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 34 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 26 1 0 0 0 0
23 26 2 0 0 0 0
23 48 1 0 0 0 0
24 31 1 0 0 0 0
24 49 1 0 0 0 0
25 33 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 35 1 0 0 0 0
27 52 1 0 0 0 0
29 30 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
33 35 2 0 0 0 0
33 61 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
35 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
4.2 InChl
InChI=1S/C27H28N2O6/c1-3-4-7-17-13-25(31)35-26-16(2)23(11-10-20(17)26)34-15-24(30)29-22(27(32)33)12-18-14-28-21-9-6-5-8-19(18)21/h5-6,8-11,13-14,22,28H,3-4,7,12,15H2,1-2H3,(H,29,30)(H,32,33)/t22-/m0/s1
4.3 InChlKey
OWOCXUSMRRDWMF-QFIPXVFZSA-N
4.4 Canonical SMILES
CCCCC1=CC(=O)OC2=C1C=CC(=C2C)OCC(=O)N[C@@H](CC3=CNC4=CC=CC=C43)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
