3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 73 0 1 0 0 0 0 0999 V2000
-1.7046 1.9764 2.3120 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0827 1.8519 -2.2550 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4843 -2.6699 -1.3115 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6603 -2.6710 1.4501 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7534 -0.7497 -0.4812 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1903 -2.7543 -1.5687 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3599 -2.8725 1.7072 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0105 -0.9608 0.5815 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0805 2.5716 3.6519 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3237 2.5029 -3.6036 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4672 2.8255 0.4059 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8874 2.7883 -0.3627 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7956 1.5801 1.2730 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1585 1.5148 -1.2086 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4012 0.3996 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7116 0.3214 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6102 3.2198 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0475 3.1459 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6003 -0.6286 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8662 -0.6601 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8010 0.3249 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1070 0.1867 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2286 -1.6817 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4474 -1.7277 0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3994 -0.7260 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6119 -1.7300 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6585 -0.8781 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8274 -1.8358 1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1196 2.4533 3.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5177 2.3347 -3.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1825 2.8246 4.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5946 2.6408 -4.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0820 -2.4503 -2.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2701 -2.4101 2.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2961 -0.0986 -1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5710 -3.9052 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6875 -4.0528 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3976 3.6796 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8566 3.6330 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1179 1.2217 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2291 1.1894 -1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5549 3.3253 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7485 2.4917 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4016 4.1880 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1526 2.4258 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8832 4.1303 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9958 3.1995 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4425 1.1041 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7763 0.9332 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8207 3.6072 4.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7127 3.2077 5.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7734 1.9421 4.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2683 3.4005 -3.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1410 3.0295 -5.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1444 1.7283 -4.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4251 -0.2079 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4638 -1.5074 -2.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9514 -2.4503 -3.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5808 -3.2680 -2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4285 -3.1918 3.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2326 -1.4418 2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1394 -2.4377 3.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3837 -0.2078 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9200 -0.5598 -2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0505 0.9681 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0055 -4.6349 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3223 -3.6432 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6985 -4.3565 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0909 -4.7883 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4476 -3.8384 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7945 -4.4737 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 29 1 0 0 0 0
2 14 1 0 0 0 0
2 30 1 0 0 0 0
3 23 1 0 0 0 0
3 33 1 0 0 0 0
4 24 1 0 0 0 0
4 34 1 0 0 0 0
5 25 1 0 0 0 0
5 35 1 0 0 0 0
6 26 1 0 0 0 0
6 36 1 0 0 0 0
7 28 1 0 0 0 0
7 37 1 0 0 0 0
8 27 1 0 0 0 0
8 56 1 0 0 0 0
9 29 2 0 0 0 0
10 30 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 21 2 0 0 0 0
16 20 1 0 0 0 0
16 22 2 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
21 48 1 0 0 0 0
22 27 1 0 0 0 0
22 49 1 0 0 0 0
23 26 1 0 0 0 0
24 28 1 0 0 0 0
25 26 2 0 0 0 0
27 28 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(11-acetyloxy-5-hydroxy-3,4,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) acetate
4.2 InChl
InChI=1S/C27H34O10/c1-12-13(2)23(37-15(4)29)17-11-19(31-5)25(33-7)27(35-9)21(17)20-16(22(12)36-14(3)28)10-18(30)24(32-6)26(20)34-8/h10-13,22-23,30H,1-9H3
4.3 InChlKey
TYGJRDQLXAHOAW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1C(C(C2=CC(=C(C(=C2C3=C(C(=C(C=C3C1OC(=O)C)O)OC)OC)OC)OC)OC)OC(=O)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
7. 相关靶点
8. 相关疾病
