3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-0.2253 3.5344 0.4915 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1378 2.3789 0.3405 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8310 0.2714 1.8710 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6006 0.7422 -1.4008 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4333 -2.6978 0.6995 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4315 -0.0621 -1.3037 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5508 -0.9801 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1709 -1.1780 -0.3194 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2431 2.2170 -0.1235 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5519 1.3901 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2824 2.1911 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3402 0.2320 -0.5746 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1632 1.7687 -0.5074 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6005 -0.5606 0.7551 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1285 -1.9452 -1.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5842 -0.4115 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6261 2.4607 1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9283 -0.8964 1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5182 -0.1745 -1.5105 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9272 -1.5615 -1.0168 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8874 -1.3765 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7708 -1.0007 1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4280 -1.5185 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2800 -2.0553 -1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6537 -0.7678 3.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0412 -0.1917 -2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6327 -2.0406 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8557 1.5680 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3504 1.8016 -1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8253 1.8332 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5832 3.2273 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4481 -0.1931 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3558 2.1730 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8756 -1.4548 -2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6097 -2.7826 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3578 -2.3610 -2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3931 0.0331 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2816 0.3600 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0347 -1.2180 0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6625 2.4360 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0587 2.1759 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7746 -0.6039 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1934 -0.1910 -2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1609 -2.2873 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9004 -2.3385 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7681 -0.8210 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0206 3.3421 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1011 -1.4174 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3058 -2.0865 -2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4729 -3.0672 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1486 -0.2834 2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2422 0.5249 -2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0443 -1.5495 3.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6323 -0.7855 3.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1943 0.2005 3.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 47 1 0 0 0 0
3 14 1 0 0 0 0
3 51 1 0 0 0 0
4 19 1 0 0 0 0
4 52 1 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 18 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 21 1 0 0 0 0
14 23 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 22 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1'R,2R,3'Z,5'R,7'S,11'S,12'R,13'S,14'S)-1',11',13'-trihydroxy-3',6',6',14'-tetramethylspiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-2'-one
4.2 InChl
InChI=1S/C20H30O5/c1-10-7-13-12(18(13,3)4)5-6-19(9-25-19)17(23)14-15(21)11(2)8-20(14,24)16(10)22/h7,11-15,17,21,23-24H,5-6,8-9H2,1-4H3/b10-7-/t11-,12-,13+,14+,15-,17-,19+,20+/m0/s1
4.3 InChlKey
VEFQDSXSELSHMX-HMZDNQSVSA-N
4.4 Canonical SMILES
CC1CC2(C(C1O)C(C3(CCC4C(C4(C)C)C=C(C2=O)C)CO3)O)O
4.5 lsomeric SMILES
C[C@H]1C[C@]2([C@H]([C@H]1O)[C@@H]([C@@]3(CC[C@H]4[C@H](C4(C)C)/C=C(\C2=O)/C)CO3)O)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
