3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
2.7108 -0.8892 1.5877 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8607 -2.5067 -1.1483 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7636 -2.6812 0.0941 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2698 3.0728 0.0548 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7856 1.3461 2.1467 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2901 -2.0893 0.7055 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3256 -0.3608 0.0009 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1901 0.7635 -0.6881 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2284 -0.3065 -0.2932 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6753 0.6431 -0.1982 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0551 -1.7415 0.0285 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2834 -0.6910 -0.6399 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7070 1.1106 0.2161 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5661 -1.6013 0.3423 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5782 2.1126 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9297 2.2661 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9929 -1.3605 0.5639 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2124 0.7606 -2.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5791 -0.5399 -1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7446 0.4601 1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2221 1.2635 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8073 -0.7247 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5023 -1.1575 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0386 0.2100 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8115 2.6412 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3454 -0.0860 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2968 1.4915 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6331 -2.3222 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0634 -0.9577 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4516 1.1718 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0481 -2.5820 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1929 3.2128 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1745 2.3803 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6694 -1.3083 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1948 -0.2533 -2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3885 1.3173 -2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1192 1.2507 -2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0003 -1.3491 -2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6323 -0.8069 -1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4313 0.3495 -2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1926 -1.7170 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2758 0.0026 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1346 -0.4978 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0354 -2.8806 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1182 0.3164 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1413 -3.2956 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4405 3.2920 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9047 2.6320 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5546 3.0817 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 11 1 0 0 0 0
2 44 1 0 0 0 0
3 17 1 0 0 0 0
3 46 1 0 0 0 0
4 15 2 0 0 0 0
5 20 2 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 23 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
24 45 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5S,9S,10S,11R,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione
4.2 InChl
InChI=1S/C19H24O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-9,12-16,22-23H,6H2,1-4H3/t8-,9+,12-,13+,14-,15-,16-,18+,19+/m1/s1
4.3 InChlKey
OGHYZHNTIINXEO-MGBQOKOWSA-N
4.4 Canonical SMILES
CC1C2C(C3C4(C(CC(=O)C3(C1C(=O)O2)C)C(=CC(=O)C4O)C)C)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]2[C@@H]([C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@H]1C(=O)O2)C)C(=CC(=O)[C@H]4O)C)C)O
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
