3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
-1.7858 1.1570 2.0214 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3038 -1.3714 -1.1713 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1554 -1.7314 0.7723 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5991 -1.4407 -1.0550 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2372 -3.8206 -0.2103 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8037 1.3251 0.9722 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1512 -0.0018 0.5573 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1052 0.1955 -0.3999 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2999 1.5644 0.7520 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0418 1.3079 0.2132 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1125 2.4516 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1989 -1.0302 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2767 2.6294 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0569 0.6020 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4331 1.5068 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9386 -1.1309 -0.5035 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3105 -0.4073 -0.8141 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6472 0.5643 -1.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9466 0.2233 -1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2946 -0.9450 -1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3652 0.3481 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4779 1.9305 0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4319 2.6089 -1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5347 -0.8974 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4860 1.0311 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2876 -3.0904 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5093 -3.5787 2.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2400 -0.4248 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6275 2.5933 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2830 0.9473 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4433 3.3950 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5050 2.2544 2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7285 -1.8532 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6621 -1.5190 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9386 3.3975 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9083 3.0157 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3788 -1.8198 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9344 0.0280 -1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0022 1.4441 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1026 -0.2630 -2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4836 0.7565 -2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9261 0.2512 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7696 -1.8127 -1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5904 1.1658 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4673 2.0863 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1931 2.8662 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4022 2.6640 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6774 2.4473 -2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2529 3.5998 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0120 0.3370 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1395 1.8743 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2012 1.4162 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6534 -3.3116 2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6093 -4.6678 2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4293 -3.1466 2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 16 1 0 0 0 0
3 26 1 0 0 0 0
4 24 2 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 21 2 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 24 1 0 0 0 0
21 25 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
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3R,8R,10S,11R,12R,16R)-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,13-dien-12-yl] acetate
4.2 InChl
InChI=1S/C22H28O5/c1-11-17-13(26-19(11)24)10-15-21(5)14(6-9-22(15)18(17)27-22)20(3,4)8-7-16(21)25-12(2)23/h7-8,13-16,18H,6,9-10H2,1-5H3/t13-,14-,15+,16-,18-,21-,22+/m1/s1
4.3 InChlKey
IWHCUIYQYFOMEF-FBERYXRISA-N
4.4 Canonical SMILES
CC1=C2[C@@H](C[C@H]3[C@]4([C@H](CC[C@@]35[C@@H]2O5)C(C=C[C@H]4OC(=O)C)(C)C)C)OC1=O
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
