3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 61 0 1 0 0 0 0 0999 V2000
0.5148 -0.6139 -1.1249 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 -1.8790 1.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6872 -1.3655 0.5133 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9096 -1.9111 1.1035 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8079 3.4506 1.3683 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8341 3.2073 1.6326 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2909 -1.5482 -1.0572 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5321 -0.6039 -1.0948 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6442 -1.2154 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8931 -1.3056 -1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2629 -1.1863 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1939 -1.8438 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6447 0.9095 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4741 -1.7638 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4867 -1.4799 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4003 -2.4246 2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8136 -0.8219 -0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0093 -2.3899 1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9196 -1.5592 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2783 -0.6176 -1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1814 1.4934 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2115 1.7135 -2.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1201 0.2257 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8582 -0.4133 -1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3770 -0.3811 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0266 -1.6997 -1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2848 2.8814 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3149 3.1014 -1.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9326 1.4507 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4602 0.1782 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8515 3.6854 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3705 -2.4887 -1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0071 2.0218 0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2506 1.3936 1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5388 3.7998 1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0886 -0.8400 -2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6100 -0.7576 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7997 -2.3145 -1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8684 -2.8955 2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3844 -2.8307 2.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5150 0.8946 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7905 1.2743 -2.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6736 0.1214 -2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7632 -2.5612 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9772 3.7274 -2.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9460 1.8945 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4308 -0.3057 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9263 4.7678 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6995 -2.8595 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0178 -3.3219 -1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1843 -1.9701 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0758 1.8502 1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8035 4.4174 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5806 4.7334 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7810 3.1690 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2710 4.0671 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 15 2 0 0 0 0
4 19 2 0 0 0 0
5 27 1 0 0 0 0
5 53 1 0 0 0 0
6 33 1 0 0 0 0
6 35 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 15 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 2 0 0 0 0
12 16 1 0 0 0 0
13 21 2 0 0 0 0
13 22 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
16 18 2 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 24 2 3 0 0 0
18 40 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
20 26 2 0 0 0 0
21 27 1 0 0 0 0
21 41 1 0 0 0 0
22 28 2 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 29 1 0 0 0 0
24 43 1 0 0 0 0
25 30 1 0 0 0 0
26 44 1 0 0 0 0
27 31 2 0 0 0 0
28 31 1 0 0 0 0
28 45 1 0 0 0 0
29 33 2 0 0 0 0
29 46 1 0 0 0 0
30 34 2 0 0 0 0
30 47 1 0 0 0 0
31 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
33 34 1 0 0 0 0
34 52 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(3-hydroxyphenyl)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
4.2 InChl
InChI=1S/C28H21NO6/c1-29-14-16(20-12-18(33-2)6-8-22(20)29)11-24-27(32)19-7-9-23-26(28(19)35-24)21(13-25(31)34-23)15-4-3-5-17(30)10-15/h3-12,14,21,30H,13H2,1-2H3
4.3 InChlKey
LESCYJHMIOLPMX-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C2=C1C=CC(=C2)OC)C=C3C(=O)C4=C(O3)C5=C(C=C4)OC(=O)CC5C6=CC(=CC=C6)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
