3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-1.6592 0.3334 -1.9515 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0383 2.6881 0.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4820 -1.9285 -2.3387 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9434 -3.0637 0.5872 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5467 -2.5044 0.7234 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8832 0.2683 0.3774 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1328 -1.0004 -0.0881 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4235 0.1259 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5183 1.1818 -0.7930 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6057 -2.2805 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6825 -1.1521 1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3871 -0.7565 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0554 1.6485 -0.6964 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1135 -2.3950 0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4540 -0.9757 -1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8881 0.5328 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3156 0.1040 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8856 1.3393 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3008 -1.7696 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2682 0.7809 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1543 -0.2348 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6716 -1.5074 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4369 3.9214 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6176 0.0590 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 4.9848 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9683 1.1250 1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1780 0.4752 -1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4378 0.6379 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2181 2.0110 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1641 -2.3354 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.1724 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7588 -1.2914 1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2326 -1.0500 2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2795 2.0062 -1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5979 -2.5757 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3344 -3.2717 1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3701 -0.0221 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0703 -0.7139 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2514 1.0407 -1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3348 1.4021 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9512 1.2677 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7313 2.2813 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6332 1.7768 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1635 4.2142 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4853 3.8615 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1734 -0.8410 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6436 -3.6581 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0869 -3.1728 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9017 4.7121 1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7261 5.0836 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6608 5.9542 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5389 2.1025 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0543 1.2488 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5954 0.8323 2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7579 1.4262 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9557 -0.2845 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2661 0.5918 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 15 2 0 0 0 0
4 19 1 0 0 0 0
4 47 1 0 0 0 0
5 22 1 0 0 0 0
5 48 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 19 2 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
16 20 2 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
23 25 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 27 1 0 0 0 0
24 46 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,8S,9S,10S)-8-ethoxy-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
4.2 InChl
InChI=1S/C22H30O5/c1-6-26-17-13-10-12(11(2)3)15(23)16(24)14(13)22-9-7-8-21(4,5)19(22)18(17)27-20(22)25/h10-11,17-19,23-24H,6-9H2,1-5H3/t17-,18+,19-,22-/m0/s1
4.3 InChlKey
HEUIVINVBVPWCU-WEMPKCCASA-N
4.4 Canonical SMILES
CCOC1C2C3C(CCCC3(C4=C(C(=C(C=C14)C(C)C)O)O)C(=O)O2)(C)C
4.5 lsomeric SMILES
CCO[C@@H]1[C@@H]2[C@@H]3[C@](CCCC3(C)C)(C4=C(C(=C(C=C14)C(C)C)O)O)C(=O)O2
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
