3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
-2.8550 -1.9079 -0.2367 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9708 0.6854 0.2806 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4330 -2.4309 -0.6012 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7919 3.8142 -0.1976 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4933 2.1290 -1.6893 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6903 0.2896 0.5359 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7702 0.6944 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9606 -0.6979 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0770 0.1442 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4389 -0.5434 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4943 -1.9477 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2304 -1.6533 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1981 -0.6373 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0455 1.5755 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7300 -3.0695 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2246 -0.1383 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6574 -2.8971 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6925 -1.4921 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3487 0.8488 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6099 -0.3981 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6652 0.0795 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7330 2.2609 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3670 -1.1164 1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2242 0.5519 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7474 2.5029 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3125 0.4812 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3974 -0.1151 1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7380 -0.8845 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5952 0.7838 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3521 0.0656 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6918 0.6879 -1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7767 0.0917 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4240 0.4932 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2540 1.2728 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4570 0.4771 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2789 1.7463 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0054 1.8850 1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1844 -4.0269 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2812 -3.7549 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2843 2.9531 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8097 2.4458 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3531 2.5140 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9044 -1.8594 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6504 1.1181 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7559 0.6365 -2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9065 -0.4286 2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3226 -1.4470 1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0079 1.5348 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1906 1.0005 -2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2839 -0.0778 2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5976 4.4047 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3258 1.3204 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1552 0.9854 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8426 2.2682 -0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3847 -0.5673 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1232 1.1749 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5171 0.6831 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 19 1 0 0 0 0
3 18 2 0 0 0 0
4 25 1 0 0 0 0
4 51 1 0 0 0 0
5 25 2 0 0 0 0
6 30 1 0 0 0 0
6 34 1 0 0 0 0
7 33 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 12 2 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 20 1 0 0 0 0
14 25 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 39 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 28 1 0 0 0 0
23 43 1 0 0 0 0
24 29 2 0 0 0 0
24 44 1 0 0 0 0
26 31 1 0 0 0 0
26 45 1 0 0 0 0
27 32 2 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
28 47 1 0 0 0 0
29 30 1 0 0 0 0
29 48 1 0 0 0 0
31 33 2 0 0 0 0
31 49 1 0 0 0 0
32 33 1 0 0 0 0
32 50 1 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3,8-bis(4-methoxyphenyl)-2-methyl-4-oxofuro[2,3-h]chromen-9-yl]acetic acid
4.2 InChl
InChI=1S/C28H22O7/c1-15-24(16-4-8-18(32-2)9-5-16)26(31)20-12-13-22-25(28(20)34-15)21(14-23(29)30)27(35-22)17-6-10-19(33-3)11-7-17/h4-13H,14H2,1-3H3,(H,29,30)
4.3 InChlKey
JOFNLGCVCDHDQI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C2=C(O1)C3=C(C=C2)OC(=C3CC(=O)O)C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC
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
