3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
-3.0621 2.2831 2.5978 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0647 -2.4688 -0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0443 0.2585 0.4731 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1850 -1.6422 0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4223 -2.2184 -0.0572 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9098 0.8488 -1.6940 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1243 0.1879 0.3201 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1601 -0.9429 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4253 -0.0700 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7789 -0.8615 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 1.5853 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6715 -2.2198 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0359 -1.9739 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9895 -1.4351 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8517 -3.3424 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4658 -3.2194 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4210 -1.5514 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2889 -0.1221 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5587 2.5833 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2004 1.8578 -1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0875 3.8539 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7292 3.1283 -1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3164 0.6906 0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6729 4.1263 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7428 0.3175 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4812 0.4110 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3525 -0.1343 1.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8292 0.0527 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7005 -0.4926 1.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4388 -0.3991 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7476 0.9090 -2.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3619 0.0856 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1779 0.6749 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2971 0.0004 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2981 -4.3100 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1797 -4.0716 -0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2316 1.0963 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0368 4.6425 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4051 3.3403 -2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1248 1.7295 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3055 5.1153 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7911 -0.2130 2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4678 0.0975 -1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1753 -0.8445 2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4885 -0.6785 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1307 1.2775 -3.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5636 1.6282 -2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1058 -0.0840 -3.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
4 14 2 0 0 0 0
5 17 2 0 0 0 0
6 26 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 14 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 13 2 0 0 0 0
11 19 1 0 0 0 0
11 20 2 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
15 16 2 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
18 23 2 3 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 24 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
27 42 1 0 0 0 0
28 30 1 0 0 0 0
28 43 1 0 0 0 0
29 30 2 0 0 0 0
29 44 1 0 0 0 0
30 45 1 0 0 0 0
31 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(2-chlorophenyl)-2-[(2-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
4.2 InChl
InChI=1S/C25H17ClO5/c1-29-19-9-5-2-6-14(19)12-21-24(28)16-10-11-20-23(25(16)31-21)17(13-22(27)30-20)15-7-3-4-8-18(15)26/h2-12,17H,13H2,1H3
4.3 InChlKey
BRBHDKFDQXTHIG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C=C2C(=O)C3=C(O2)C4=C(C=C3)OC(=O)CC4C5=CC=CC=C5Cl
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
