3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
6.3437 -0.0591 0.6123 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7247 0.6252 -0.7622 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1754 -2.1605 1.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6340 -0.2903 -1.4138 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9339 -0.0135 0.5726 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5436 -1.3610 -1.2525 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7291 0.8681 0.3156 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8918 -1.2288 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6769 -2.0366 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2426 -3.4596 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5777 -3.4421 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9228 -1.9944 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0149 0.2134 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2559 0.7673 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2363 -1.4486 0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9729 1.0715 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4785 2.1427 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1828 2.4539 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4318 2.9874 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6432 4.4634 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6484 1.0799 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6401 0.4660 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0844 0.4992 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4281 -0.3599 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0389 1.0056 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7377 -0.2219 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7644 -0.7230 -1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3751 0.6423 0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1307 -0.6009 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3326 -0.3115 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0477 0.4256 1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2083 -1.7780 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9393 -1.9508 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5494 -4.2003 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4154 -3.7295 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3242 -4.0562 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4597 -3.8038 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4552 2.5431 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3835 3.1272 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8876 4.7832 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4589 4.7659 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7453 4.9958 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8119 0.7652 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5418 2.1689 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5475 1.5022 1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7341 -0.7879 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7665 1.6793 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0268 -1.3976 -1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0983 1.0569 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4802 -1.3910 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7263 0.0082 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8923 1.5057 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6503 0.1293 2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1216 0.2200 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 15 2 0 0 0 0
4 22 2 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 29 2 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 46 1 0 0 0 0
25 28 2 0 0 0 0
25 47 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
30 31 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]benzoate
4.2 InChl
InChI=1S/C24H23NO6/c1-3-29-23(27)15-7-9-16(10-8-15)25-21(26)13-30-19-11-14(2)12-20-22(19)17-5-4-6-18(17)24(28)31-20/h7-12H,3-6,13H2,1-2H3,(H,25,26)
4.3 InChlKey
JGXSXWDRKPQCMS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)COC2=CC(=CC3=C2C4=C(CCC4)C(=O)O3)C
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
