3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
-6.5609 0.8922 -0.7481 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2960 -0.6018 1.2309 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4634 -1.9388 -0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6464 -4.0653 -0.1977 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5943 -0.6787 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7739 -1.0215 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8981 -0.0733 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4076 -0.3819 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6938 -0.1039 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5724 -0.2525 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2040 -0.5601 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7179 1.3120 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8201 2.1697 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0587 -2.3309 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0259 -0.3557 -2.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6089 3.6416 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3131 0.2835 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1157 1.6559 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9457 0.2563 -1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6189 -0.0664 1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4334 -2.8619 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0177 0.4500 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8546 0.2913 1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5342 4.3403 -0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7167 1.7368 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2719 -3.0789 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7441 -1.3575 -2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8443 -0.0064 -3.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1751 0.3146 -2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6881 3.8407 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4175 4.0861 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3208 -0.1201 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9773 2.3155 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0772 0.3808 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4846 -0.1916 2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6955 0.4453 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4590 4.1999 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3789 5.4150 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7059 3.9505 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
3 11 1 0 0 0 0
3 21 1 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
6 7 1 0 0 0 0
6 14 2 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
9 10 2 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 21 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 24 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 18 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 22 2 0 0 0 0
19 34 1 0 0 0 0
20 23 2 0 0 0 0
20 35 1 0 0 0 0
22 23 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(5-chloro-3-methyl-1-benzofuran-2-yl)-6-ethylchromen-2-one
4.2 InChl
InChI=1S/C20H15ClO3/c1-3-12-4-6-18-15(8-12)16(10-19(22)23-18)20-11(2)14-9-13(21)5-7-17(14)24-20/h4-10H,3H2,1-2H3
4.3 InChlKey
PWKUSGXISYSUCH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC2=C(C=C1)OC(=O)C=C2C3=C(C4=C(O3)C=CC(=C4)Cl)C
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
