3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
-2.7093 0.6908 -1.1213 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3446 2.2090 0.5562 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9723 -2.8091 0.2585 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4980 -1.2681 1.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2776 -2.4360 -1.2329 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3859 1.1633 -1.7424 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3316 -0.7048 0.3962 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4967 0.5422 0.7627 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9494 0.2210 1.1685 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6976 -0.0250 0.1113 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6637 -0.4701 -0.0470 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8255 1.0474 1.1972 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3999 1.3056 1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6553 -1.3777 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8446 -1.6824 -0.5996 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2002 -0.7234 0.2198 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6851 1.5065 1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4782 -1.7104 1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1660 1.2685 1.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2920 1.9692 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8521 -0.9818 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8115 0.6106 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4790 -1.7721 1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8681 -1.2418 -1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1684 -1.5659 -1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4458 3.0598 -1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7087 1.9927 -1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8304 1.2114 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8810 -0.6473 -1.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4441 0.6180 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4149 1.1779 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9516 -0.4554 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6253 0.2716 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4877 0.7891 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2966 0.8992 2.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1555 2.3722 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7352 -0.7266 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1791 -2.3081 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2566 -1.9808 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2271 1.9202 2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5773 2.2690 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5198 -2.0161 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0627 -1.3036 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9839 -2.6238 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2943 0.6395 2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6426 2.2281 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5302 -1.7429 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8709 -1.6138 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2938 -2.7957 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5132 -2.1867 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4993 -3.5518 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3174 -2.1452 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4086 -0.7863 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8672 4.0537 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4317 3.0617 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3545 2.9003 -2.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7200 1.7497 -2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3469 1.2635 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1758 2.9723 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2324 2.1614 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3193 -1.0817 -2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0539 -1.9003 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 51 1 0 0 0 0
4 21 2 0 0 0 0
5 25 1 0 0 0 0
5 62 1 0 0 0 0
6 30 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
21 25 1 0 0 0 0
22 28 2 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 29 2 0 0 0 0
24 50 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 30 1 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
29 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
4.2 InChl
InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1
4.3 InChlKey
WBGKWQHBNHJJPZ-LECWWXJVSA-N
4.4 Canonical SMILES
CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)C
4.5 lsomeric SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@]35C)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
