3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-4.1192 1.2298 -1.5527 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6581 -0.3695 0.8747 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9592 1.0536 1.3418 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6516 -2.9378 0.4483 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8355 1.8959 0.3488 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0233 4.1770 0.2676 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2671 -0.1228 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0326 -0.1547 0.5758 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6795 -0.3223 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3989 -1.4302 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5640 0.1057 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6263 -0.4877 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2358 -1.7241 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4250 0.6246 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5442 -1.8902 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7420 0.5213 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3181 -0.7450 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7552 -3.2933 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4890 1.7412 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5793 -3.8808 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9213 2.9354 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5321 3.0739 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1589 -0.9661 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6505 -1.2488 -0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4743 0.5260 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5578 -1.5851 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4460 -2.2928 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3119 -1.4378 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5502 1.0613 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4418 0.1093 -0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7107 -0.6877 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3423 -0.8491 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1972 0.9745 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6541 -3.8118 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5133 1.6648 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2590 -4.9057 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4756 3.8469 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 8 1 0 0 0 0
3 33 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
5 14 1 0 0 0 0
5 22 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(3-chloro-2-hydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C16H15ClO5/c1-16(2,17)11(18)8-21-15-13-10(5-6-20-13)7-9-3-4-12(19)22-14(9)15/h3-7,11,18H,8H2,1-2H3
4.3 InChlKey
VNNTVHKCIBWHDR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)Cl
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
