3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
-3.7646 -0.3897 -0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0383 2.4095 1.1682 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1317 -2.4101 1.0138 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6667 1.4433 2.0293 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1103 1.4158 -0.5091 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -0.5855 0.0509 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6313 0.6694 -0.1584 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2613 -3.4203 -0.1723 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5109 -0.0574 1.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3581 -0.0663 2.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7220 -1.2150 3.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7375 -2.0898 2.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2591 -1.1563 1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8401 0.9747 0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9755 0.7789 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0926 2.1404 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4532 -1.3966 0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3787 1.7115 -1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4861 3.0845 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6257 2.8707 -1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3306 -1.5531 -0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5885 -0.3964 0.0225 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2472 2.5653 0.4279 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9538 -2.1414 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7879 -1.7311 -1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2477 1.5093 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2595 -2.5495 -1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0350 3.8843 -2.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5981 -3.1813 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7804 3.9671 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0121 0.1159 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5224 -0.7391 -2.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5643 -2.4248 -1.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7780 -0.6029 -2.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8038 -1.4339 -2.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5686 -0.3012 2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2434 0.8602 3.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1825 -0.8089 4.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1597 -1.7844 3.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2543 -2.9553 2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5196 -2.4413 3.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2667 1.5310 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9181 4.0008 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4831 -1.2117 -1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0732 -2.3457 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4998 -0.7492 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0723 2.4571 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3284 0.8776 -1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1743 -3.7724 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6245 3.4289 -3.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1588 4.3455 -2.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6362 4.6674 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9406 4.1405 1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0720 4.7291 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7341 4.1232 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2674 -4.1331 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3089 -0.0877 -2.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3598 -3.0812 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9886 0.1595 -3.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8056 -1.3135 -2.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0442 1.7023 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 17 2 0 0 0 0
4 26 2 0 0 0 0
5 31 1 0 0 0 0
5 61 1 0 0 0 0
6 31 2 0 0 0 0
7 22 1 0 0 0 0
7 26 1 0 0 0 0
7 48 1 0 0 0 0
8 27 1 0 0 0 0
8 29 1 0 0 0 0
8 56 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 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 17 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
20 28 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 31 1 0 0 0 0
22 46 1 0 0 0 0
23 26 1 0 0 0 0
23 30 1 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 29 2 0 0 0 0
25 27 1 0 0 0 0
25 32 2 0 0 0 0
27 33 2 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 49 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
32 34 1 0 0 0 0
32 57 1 0 0 0 0
33 35 1 0 0 0 0
33 58 1 0 0 0 0
34 35 2 0 0 0 0
34 59 1 0 0 0 0
35 60 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-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]propanoic acid
4.2 InChl
InChI=1S/C27H26N2O6/c1-14-10-22(24-18-7-5-8-19(18)27(33)35-23(24)11-14)34-15(2)25(30)29-21(26(31)32)12-16-13-28-20-9-4-3-6-17(16)20/h3-4,6,9-11,13,15,21,28H,5,7-8,12H2,1-2H3,(H,29,30)(H,31,32)/t15?,21-/m0/s1
4.3 InChlKey
DDVBTUDDYVURFL-FXMQYSIJSA-N
4.4 Canonical SMILES
CC1=CC2=C(C3=C(CCC3)C(=O)O2)C(=C1)OC(C)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)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
