3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 43 0 1 0 0 0 0 0999 V2000
-2.9748 -1.9185 -0.8564 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6719 -1.3081 1.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2332 1.6325 0.9693 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5528 -3.6884 -0.4079 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0737 0.3266 0.3716 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4505 -0.2210 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8801 -0.4722 -0.9607 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3040 -0.3134 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7270 0.9572 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6584 0.9304 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8125 -1.4155 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7334 -0.4366 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5360 -1.4967 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7183 0.3935 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2745 -1.5835 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7004 1.6616 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7728 -2.5023 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7085 0.2532 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 2.2591 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4668 2.2344 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5740 2.5776 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9617 -0.1608 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6419 0.1242 1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6934 1.1838 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5878 0.9828 1.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1332 -0.1937 -1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9751 -2.4742 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8448 -1.6478 2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1636 -2.5414 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6923 1.4547 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6300 2.2111 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6657 3.0914 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3520 2.0787 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7696 2.7113 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8668 2.9372 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8422 3.6305 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9900 -0.5149 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1074 1.6127 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9080 1.2335 2.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 17 2 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 18 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
9 10 2 0 0 0 0
9 20 1 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 21 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
18 23 1 0 0 0 0
18 24 2 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(13R)-13-(furan-3-yl)-11-methyl-4,14-dioxatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),8,10,12(16)-pentaene-5,15-dione
4.2 InChl
InChI=1S/C20H14O5/c1-10-12-3-2-4-13-16(9-24-19(13)21)14(12)7-15-17(10)18(25-20(15)22)11-5-6-23-8-11/h2-3,5-8,18H,4,9H2,1H3/t18-/m0/s1
4.3 InChlKey
HIBSGIRHUQGFAD-SFHVURJKSA-N
4.4 Canonical SMILES
CC1=C2C=CCC3=C(C2=CC4=C1C(OC4=O)C5=COC=C5)COC3=O
4.5 lsomeric SMILES
CC1=C2C=CCC3=C(C2=CC4=C1[C@@H](OC4=O)C5=COC=C5)COC3=O
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
