3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
-2.7458 -1.5561 0.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8168 0.0029 0.1805 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1083 2.4663 -0.1902 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7954 2.8249 0.0966 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2021 -1.5876 -0.3132 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5874 2.6569 0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0291 -2.1858 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9886 -1.4123 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8899 -2.1893 0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1238 -1.4175 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5066 -1.7877 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3745 -0.2930 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2061 0.0237 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6856 -0.1878 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8322 0.6197 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1222 0.3528 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4139 0.4098 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5394 0.4970 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1642 -0.3800 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8877 -3.5830 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3306 -2.3465 -1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3450 -1.7542 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0564 -1.7334 -1.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0565 1.7487 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2995 1.7980 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7001 2.0124 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4601 1.8896 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4414 2.5981 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2225 2.5136 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9449 -1.9651 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0252 -3.2719 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8853 -1.4093 1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1001 -1.9045 0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7793 -2.1710 0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3069 -2.2550 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8193 0.5893 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6982 0.0764 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0852 -4.1489 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8163 -4.1577 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6131 -3.5131 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5469 -2.9360 -2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3503 -1.3842 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2912 -2.8461 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1525 -1.1817 0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3585 -1.4850 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5768 -2.8206 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2106 -2.8036 -1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1481 -1.4272 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8782 -1.1847 -1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3413 3.6803 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1569 3.5980 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5085 3.7524 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3360 3.5946 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 8 1 0 0 0 0
2 18 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 26 1 0 0 0 0
4 52 1 0 0 0 0
5 19 2 0 0 0 0
6 27 1 0 0 0 0
6 53 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 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 34 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 26 1 0 0 0 0
16 19 1 0 0 0 0
16 24 2 0 0 0 0
17 19 1 0 0 0 0
17 25 2 0 0 0 0
18 27 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 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 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 29 1 0 0 0 0
25 28 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10,16-dihydroxy-6,6,19,19-tetramethyl-5,13,18-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),10,15,17(22)-hexaen-2-one
4.2 InChl
InChI=1S/C23H24O6/c1-22(2)8-6-12-17-15(10-14(25)20(12)28-22)27-16-9-13(24)11-5-7-23(3,4)29-21(11)18(16)19(17)26/h9-10,24-25H,5-8H2,1-4H3
4.3 InChlKey
NAONXHGSDQDBNY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC2=C(O1)C3=C(C=C2O)OC4=C(C3=O)C5=C(C(=C4)O)OC(CC5)(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 |
| 天山竹子 |
Dulcin Garcinia |
Garcinia dulcis |
7. 相关靶点
8. 相关疾病
