3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
2.5701 -1.7838 0.1187 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1847 -1.2041 -0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6987 2.6626 -0.2307 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2270 2.2411 -0.0361 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1431 4.7813 -0.3838 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1629 0.0532 0.1893 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7588 -1.2606 -0.4814 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6468 0.4577 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4970 -0.9295 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2137 -1.5002 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9226 -0.6715 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8014 0.7338 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0218 1.0330 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 1.2643 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3852 -2.6081 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9326 1.6896 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0372 -2.9458 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4863 -0.0567 1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1821 -3.4643 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8350 -2.3359 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3624 1.2273 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5314 -3.0297 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8210 -2.7683 -1.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6854 3.0057 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9577 1.1408 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3349 3.5730 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4109 0.6952 1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0334 0.4603 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5624 -1.0914 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8880 -3.5890 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3791 -0.6670 1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6805 0.9334 2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6597 -0.4974 2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3095 -4.5421 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9795 -2.6663 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5305 -3.2249 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7903 -1.9835 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9530 1.9699 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5104 0.3209 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4293 -2.4319 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7932 -4.0863 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2667 -2.8613 1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0352 -2.4281 -2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0603 -3.8094 -1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7024 -2.1526 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4969 3.7235 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3932 0.4349 1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9040 2.1157 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5086 -0.2815 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0212 1.4140 0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8193 0.6166 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 14 1 0 0 0 0
3 26 1 0 0 0 0
4 13 2 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
6 28 1 0 0 0 0
7 20 1 0 0 0 0
7 29 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 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 21 1 0 0 0 0
16 24 2 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 25 1 0 0 0 0
21 38 1 0 0 0 0
21 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 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(16R,17S)-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione
4.2 InChl
InChI=1S/C22H24O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12H,6-7H2,1-5H3/t11-,12+/m0/s1
4.3 InChlKey
HQVBDUZROQMWRN-NWDGAFQWSA-N
4.4 Canonical SMILES
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(=O)[C@H]([C@H](O4)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
