3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 52 0 1 0 0 0 0 0999 V2000
-0.1483 -0.2923 -0.2845 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5861 0.5261 0.2994 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4867 -4.3249 -0.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4272 2.6583 0.3768 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4528 0.8087 1.7198 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1872 1.2332 -0.5359 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0481 1.6066 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8027 2.3963 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1781 0.1575 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3402 3.8007 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1080 2.4080 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7580 3.8514 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1260 -0.7688 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1651 -1.1710 0.2148 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3941 -2.1475 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4720 -0.3422 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0739 -2.5309 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6970 -2.6159 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2873 -3.1158 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4654 1.9114 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7429 -1.7072 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5138 -0.5261 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0564 -4.0632 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3197 -0.1799 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9423 -0.2786 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5390 0.4074 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9585 0.6497 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1818 0.3178 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4941 1.3312 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2204 2.0370 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1706 2.3988 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3727 3.9605 -1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6996 4.5828 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7722 4.3192 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4283 4.4032 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0114 -1.2848 1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1840 -2.4694 -1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8366 -3.2101 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7658 -2.0397 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5344 -4.5398 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8483 -4.5868 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1266 -4.2024 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0062 -0.3625 2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3119 -0.5342 -2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5147 0.5131 -2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6560 2.3857 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4189 0.7767 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 19 2 0 0 0 0
4 20 2 0 0 0 0
5 26 1 0 0 0 0
5 29 1 0 0 0 0
6 27 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 16 2 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
14 17 1 0 0 0 0
14 22 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 28 2 0 0 0 0
25 44 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-(1,3-benzodioxol-5-yl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione
4.2 InChl
InChI=1S/C23H18O6/c1-11-7-19-21(13-3-2-4-14(13)23(25)29-19)22-20(11)15(24)9-17(28-22)12-5-6-16-18(8-12)27-10-26-16/h5-8,17H,2-4,9-10H2,1H3/t17-/m1/s1
4.3 InChlKey
QSKOPJUOXHJJLW-QGZVFWFLSA-N
4.4 Canonical SMILES
CC1=CC2=C(C3=C(CCC3)C(=O)O2)C4=C1C(=O)C[C@@H](O4)C5=CC6=C(C=C5)OCO6
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
