3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 67 0 1 0 0 0 0 0999 V2000
-2.2072 3.3617 1.3824 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5761 1.3694 -1.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7590 0.8190 -0.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0986 4.0873 0.3208 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6992 0.6610 1.7367 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5147 -2.7118 2.3698 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7690 -4.2627 0.7278 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1277 -0.3539 -0.1187 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1514 2.6435 -1.2120 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3784 2.4210 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1231 3.8118 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8709 1.8281 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8279 1.3895 -1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9127 2.8017 1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5534 1.6356 1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9224 3.7452 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2277 2.6057 2.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0352 2.0135 2.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7650 0.8567 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8230 0.9941 0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7006 0.6755 -2.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2314 -0.2711 -1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0009 -0.2405 -0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7290 0.3119 -1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6121 -0.4030 -2.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2676 -1.5702 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6089 -1.6145 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1636 0.4833 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2378 -1.0232 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4945 -2.7440 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2180 -2.7788 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4919 0.0441 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0903 -3.9158 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4314 -3.9308 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7891 -2.1614 -1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6647 -0.6149 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7674 -2.8912 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6428 -1.3448 1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1942 -2.4829 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2146 -3.2439 1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4391 2.9643 -1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5724 4.7611 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8216 3.8652 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6831 2.9087 3.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5751 1.8544 3.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0344 0.9018 -3.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5900 0.2585 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7833 -1.1729 -3.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3821 1.5211 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4476 -2.7494 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2615 -2.7971 0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6914 -0.1154 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6229 1.1008 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1587 -0.5648 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4987 -4.8241 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8739 -4.8521 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4776 -2.5049 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2593 0.2664 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1847 -3.7751 -1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9463 -0.9918 2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2034 -3.2322 2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 16 2 0 0 0 0
5 20 2 0 0 0 0
6 40 1 0 0 0 0
6 61 1 0 0 0 0
7 40 2 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 41 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 16 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 15 2 0 0 0 0
13 21 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
17 18 2 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 24 2 3 0 0 0
21 25 1 0 0 0 0
21 46 1 0 0 0 0
22 25 2 0 0 0 0
22 29 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
23 28 2 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 30 2 0 0 0 0
27 31 2 0 0 0 0
28 49 1 0 0 0 0
29 35 2 0 0 0 0
29 36 1 0 0 0 0
30 33 1 0 0 0 0
30 50 1 0 0 0 0
31 34 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
33 34 2 0 0 0 0
33 55 1 0 0 0 0
34 56 1 0 0 0 0
35 37 1 0 0 0 0
35 57 1 0 0 0 0
36 38 2 0 0 0 0
36 58 1 0 0 0 0
37 39 2 0 0 0 0
37 59 1 0 0 0 0
38 39 1 0 0 0 0
38 60 1 0 0 0 0
39 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[5-[2-[(1-methylindol-3-yl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzoic acid
4.2 InChl
InChI=1S/C32H21NO7/c1-33-16-19(20-4-2-3-5-23(20)33)14-27-30(35)21-10-11-26-29(31(21)40-27)22(15-28(34)39-26)25-13-12-24(38-25)17-6-8-18(9-7-17)32(36)37/h2-14,16,22H,15H2,1H3,(H,36,37)
4.3 InChlKey
PXIQSTQKIQUNML-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C2=CC=CC=C21)C=C3C(=O)C4=C(O3)C5=C(C=C4)OC(=O)CC5C6=CC=C(O6)C7=CC=C(C=C7)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
