3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
2.5133 0.8991 0.3099 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2852 1.5403 -0.0353 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4474 -2.7448 1.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1243 -1.6254 1.7011 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1271 3.6170 -0.5100 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1210 1.2519 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7172 3.0813 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6069 2.3236 0.5069 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2950 2.6380 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2213 0.4353 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1596 0.7251 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0306 -0.9109 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3690 -0.6101 0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2648 -1.4303 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6671 -1.1262 -0.5963 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7209 -1.1475 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2064 -1.7967 0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7793 3.4117 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0702 2.7097 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0858 -2.5465 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1523 2.8899 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8994 -0.2919 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9398 -2.1868 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8952 -3.4178 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2328 -1.9696 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7863 -2.4215 -1.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2365 -1.2971 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0290 2.8534 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8133 4.1627 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3178 2.5519 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1477 -0.6523 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8563 -1.2822 1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9335 -2.7133 1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6779 4.4516 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6998 2.1596 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2222 3.7817 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4234 2.4466 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7641 -2.4829 -1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6384 -3.0385 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4903 -0.7667 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6339 0.7075 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5453 -0.1769 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3239 -2.7079 -1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2890 -3.6687 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2466 -4.3599 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2596 -2.9216 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2376 -3.2777 0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1782 -1.5647 -2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5994 -3.1386 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0295 -2.9062 -2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0831 -1.9675 0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8418 -1.0063 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6162 -0.3899 -0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 47 1 0 0 0 0
4 16 2 0 0 0 0
5 21 2 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 19 1 0 0 0 0
8 30 1 0 0 0 0
9 18 2 0 0 0 0
10 12 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
15 31 1 0 0 0 0
17 23 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 24 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7S)-11-hydroxy-7-methyl-12-[(2R)-2-methylbutanoyl]-10-(3-methylbut-2-enyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-3-one
4.2 InChl
InChI=1S/C22H26O5/c1-6-12(4)19(24)18-20(25)15(8-7-11(2)3)21-17-14(9-13(5)26-21)10-16(23)27-22(17)18/h7,10,12-13,25H,6,8-9H2,1-5H3/t12-,13+/m1/s1
4.3 InChlKey
DJCPAKRYTYQGOM-OLZOCXBDSA-N
4.4 Canonical SMILES
CC[C@@H](C)C(=O)C1=C2C3=C(C(=C1O)CC=C(C)C)O[C@H](CC3=CC(=O)O2)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
