3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 66 0 0 0 0 0 0 0999 V2000
-4.2922 1.5331 -0.9524 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3075 1.1738 -0.3059 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8489 -3.3904 0.2304 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7672 2.5559 -0.8716 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8148 1.2029 0.4000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2624 -1.0100 -1.6592 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0399 -1.0615 -0.2000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8928 1.3178 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5330 -0.1071 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5926 -0.9799 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2315 -0.6305 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9583 -0.4375 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0093 -1.9718 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5650 2.3326 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2244 1.7124 -1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2367 0.8030 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3162 -2.3441 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1128 -0.0277 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0240 -2.8552 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4187 -2.2608 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0198 -1.0932 0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5244 1.3520 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4546 -0.8916 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5594 0.6788 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3051 -0.5427 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 0.0964 -1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3334 -1.7130 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3308 0.2629 -1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7108 -1.5464 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2095 -0.5585 -0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8151 0.4426 1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6457 -0.3856 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4374 0.5323 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8136 0.6600 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7994 1.2629 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5520 1.5182 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5376 2.1211 1.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9140 2.2487 1.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1258 2.1069 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5062 2.3555 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8620 3.3445 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4640 0.9798 -2.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1419 1.8074 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6122 2.6755 -2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1149 -3.0401 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8352 -3.9008 0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8729 -2.0466 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0532 -1.1265 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2959 0.7345 -1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9815 -2.4723 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7079 2.7740 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7086 1.0320 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3866 -2.1880 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5879 0.3358 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7513 1.0062 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9869 -0.5228 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3353 0.1029 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7306 1.1914 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6237 1.6179 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0413 2.6902 2.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4888 2.9170 2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 18 2 0 0 0 0
3 20 2 0 0 0 0
4 22 1 0 0 0 0
4 51 1 0 0 0 0
5 24 1 0 0 0 0
5 31 1 0 0 0 0
6 32 2 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
11 13 2 0 0 0 0
11 18 1 0 0 0 0
12 16 2 0 0 0 0
12 21 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 22 1 0 0 0 0
17 19 2 0 0 0 0
17 45 1 0 0 0 0
19 46 1 0 0 0 0
21 25 2 0 0 0 0
21 47 1 0 0 0 0
22 24 2 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
25 48 1 0 0 0 0
26 28 1 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
30 32 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 57 1 0 0 0 0
35 37 2 0 0 0 0
35 58 1 0 0 0 0
36 38 2 0 0 0 0
36 59 1 0 0 0 0
37 38 1 0 0 0 0
37 60 1 0 0 0 0
38 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-benzoylphenyl)-6-hydroxy-7-methoxy-4,4-dimethylchromeno[3,4-e]isoindole-1,3-dione
4.2 InChl
InChI=1S/C31H23NO6/c1-31(2)25-20(21-15-16-23(37-3)27(34)28(21)38-31)13-14-22-24(25)30(36)32(29(22)35)19-11-9-18(10-12-19)26(33)17-7-5-4-6-8-17/h4-16,34H,1-3H3
4.3 InChlKey
BRRCHDIWBKOMEC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C2=C(C=CC3=C2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)C5=CC=CC=C5)C6=C(O1)C(=C(C=C6)OC)O)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
