3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-3.2485 -1.6123 -0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5421 -1.4231 -0.1667 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9885 2.6662 0.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5579 2.4563 0.0949 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0553 4.6971 0.2096 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6845 0.3520 -0.0427 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3537 -0.9829 0.6267 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1345 0.5471 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1042 -0.8500 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8761 -1.5286 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3263 -0.7970 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4576 1.2347 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6435 -2.8411 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3214 0.6137 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9230 1.2563 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0999 0.2514 -1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8245 -2.9846 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 -3.5973 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5199 -1.9652 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5468 1.4517 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1726 -3.0493 1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6787 -3.3472 -0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4255 2.7877 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9465 0.9770 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1306 3.4755 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5775 0.8125 -1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6244 0.6983 1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8980 0.3652 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9448 0.2512 1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5815 0.0846 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4868 0.8372 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0838 -0.8176 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0485 -0.2836 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2348 1.2491 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3463 -0.2643 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7345 -3.5594 -0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3938 -4.6825 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4183 -1.5287 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7498 -2.2950 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2590 -2.8696 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4759 -2.6416 2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3328 -4.1092 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1210 -2.5198 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6282 -2.8105 -0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8754 -4.4189 -0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3417 -3.1658 -1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2956 3.4402 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0567 1.0252 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1403 0.8207 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3933 0.2341 -2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4767 0.0311 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6093 -0.2647 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 12 2 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 31 1 0 0 0 0
7 19 1 0 0 0 0
7 32 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
13 18 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 15 2 0 0 0 0
14 20 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione
4.2 InChl
InChI=1S/C25H22O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14H,1-4H3
4.3 InChlKey
YRHQANFINIANSK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1C(OC2=C(C1=O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 海棠果 |
Kalofilum |
Calophyllum inophyllum |
| 牛膝 |
root of Twotooth Achyranthes |
Radix Achyranthis bidentatae |
| 桑叶 |
Mulberry Leaf |
Folium Mori |
7. 相关靶点
8. 相关疾病
