3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
0.5644 -1.3016 1.4824 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9457 0.0129 -1.9589 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2895 -1.7051 0.1716 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7104 -0.6885 -0.6518 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8230 -0.4318 -2.0452 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1445 -0.3072 0.5914 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4248 1.0548 0.6861 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3300 -1.5267 0.1064 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8395 -0.1877 0.2355 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9274 1.0211 -0.0673 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1206 -1.4514 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6996 -0.3257 0.7553 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1118 0.2322 -0.5608 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8469 2.2282 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2520 2.2146 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2420 1.7463 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3287 0.9131 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1946 -0.3188 1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7079 2.2232 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0525 -0.3016 2.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3456 -1.5977 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3494 -0.5364 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3265 0.8772 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3356 -1.6461 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9045 -0.4032 -1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6617 0.2058 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2613 1.2763 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8308 -2.3569 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6866 0.9839 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1313 -1.4889 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6351 -2.3570 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5259 3.0898 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8661 2.5404 1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7972 3.1722 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2190 2.1676 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9484 1.9917 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5547 2.2850 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3296 -0.2007 2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9196 0.4349 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6243 -1.3001 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7943 2.3857 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2173 3.0687 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1273 -0.1515 2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5191 0.4934 2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7805 -1.2421 2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9843 -2.5460 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9634 -0.9437 -2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7338 1.7818 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7522 -2.5904 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6087 0.9188 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8938 0.7326 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8279 -1.2748 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 13 1 0 0 0 0
2 47 1 0 0 0 0
3 22 2 0 0 0 0
4 26 1 0 0 0 0
4 52 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
10 14 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 17 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 16 1 0 0 0 0
13 22 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 23 2 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 2 0 0 0 0
21 46 1 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
4.2 InChl
InChI=1S/C21H26O5/c1-18-7-5-13(23)9-12(18)3-4-15-14-6-8-20(25,16(24)11-22)19(14,2)10-17-21(15,18)26-17/h5,7,9,14-15,17,22,25H,3-4,6,8,10-11H2,1-2H3/t14-,15-,17-,18-,19-,20-,21+/m0/s1
4.3 InChlKey
WQMGIEOKPKMWEY-FEUSSREZSA-N
4.4 Canonical SMILES
CC12CC3C4(O3)C(C1CCC2(C(=O)CO)O)CCC5=CC(=O)C=CC45C
4.5 lsomeric SMILES
C[C@]12C[C@H]3[C@]4(O3)[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC5=CC(=O)C=C[C@]45C
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
