3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
-2.6187 1.1543 0.3522 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6838 -1.8824 -1.0425 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4635 1.6201 -0.8615 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1153 -3.7427 1.3610 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2309 3.4272 0.4067 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3811 1.0356 0.2539 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8217 -2.7489 -0.9191 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7891 -0.4201 0.7804 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7342 -0.7784 0.5313 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2223 0.9298 0.0702 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7018 -1.6068 0.3478 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6783 0.2512 1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0432 -0.2156 2.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0724 -2.2375 0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0514 1.1084 -1.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2917 -2.9027 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9959 0.5826 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1519 -3.1828 1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2470 1.7949 -1.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0570 1.3911 -0.6683 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5160 -2.6604 0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3220 0.8759 -2.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2243 0.4050 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5338 0.7063 -1.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9761 2.4602 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1668 1.0308 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8158 -2.4582 -1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9812 0.1383 -3.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7060 -0.1938 2.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4622 2.5357 0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6541 -2.6897 -3.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0692 3.8104 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6840 2.4621 2.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8872 -0.7380 -0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6564 1.7304 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7242 -1.3810 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1772 1.2182 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8458 -0.0838 2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1143 -0.1526 2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5911 0.7115 2.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6353 -1.0341 2.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2014 0.1662 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8710 1.7420 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4265 -4.2020 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6149 2.4514 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0114 2.4796 -2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6058 2.3753 -0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0176 -2.2781 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6267 -3.7508 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0313 -2.3068 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2199 -0.0004 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6314 0.8397 -4.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8452 -0.3907 -4.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1983 -0.6047 -3.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2947 -1.0937 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8888 -0.4688 3.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3425 0.5157 2.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9565 1.6848 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7996 -3.3470 -3.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5534 -3.1727 -3.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5185 -1.7337 -3.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8849 3.8716 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1519 3.8345 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6372 4.7061 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7516 2.4918 2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2704 1.5341 2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1929 3.2949 2.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 25 1 0 0 0 0
2 11 1 0 0 0 0
2 27 1 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 16 2 0 0 0 0
5 25 2 0 0 0 0
6 26 2 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 34 1 0 0 0 0
10 15 1 0 0 0 0
10 35 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
12 17 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 2 0 0 0 0
14 21 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 23 2 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 2 0 0 0 0
22 28 1 0 0 0 0
23 26 1 0 0 0 0
23 29 1 0 0 0 0
24 51 1 0 0 0 0
25 30 1 0 0 0 0
27 31 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,7S,8Z,12R,13S,14R)-14-acetyloxy-4,9,13,17-tetramethyl-5,15-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] 2-methylpropanoate
4.2 InChl
InChI=1S/C26H34O7/c1-13(2)24(29)33-22-9-8-14(3)10-21-18(16(5)25(30)32-21)12-19-15(4)11-20(28)23(26(19,22)7)31-17(6)27/h10-11,13,19,21-23H,8-9,12H2,1-7H3/b14-10-/t19-,21-,22+,23-,26-/m0/s1
4.3 InChlKey
PWYOXBDEJSNBHD-BROSZKRKSA-N
4.4 Canonical SMILES
C/C/1=C/[C@H]2C(=C(C(=O)O2)C)C[C@H]3C(=CC(=O)[C@@H]([C@@]3([C@@H](CC1)OC(=O)C(C)C)C)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
