3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
1.6730 -0.9487 1.8302 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0826 -2.9881 -0.6475 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5527 1.2574 2.4763 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8474 2.7817 -0.2872 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4638 2.3049 -0.4798 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8970 -0.6205 -0.4764 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1784 0.6040 0.1351 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4401 -0.4858 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5108 -1.6538 0.5819 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6819 1.9450 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7290 0.8716 -1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3472 0.4110 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1916 2.0428 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0367 -2.0707 0.4368 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5001 0.3997 1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8794 -0.8929 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8721 -1.6057 -1.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3336 -0.6297 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2360 1.4774 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2652 -1.0997 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1265 -0.0293 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6129 1.2562 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5964 -0.2800 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1668 -0.8398 1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9730 -1.2069 -1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4414 -0.8677 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1613 -2.5335 0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3973 2.7739 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2399 2.1262 -1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2753 0.8951 -2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8082 1.0025 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4327 2.9792 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6821 2.1004 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2991 -2.5661 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9387 -1.5310 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6972 -2.5989 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3184 -1.5477 -2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1109 0.1125 1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2423 -1.6218 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3910 -0.5026 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6546 -2.1074 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4731 -3.7590 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1302 0.6609 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3995 3.2340 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0387 3.1272 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2575 -0.9234 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9260 -0.1793 1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7700 -1.8344 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5676 -2.2163 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5931 -0.8102 -2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0616 -1.2949 -1.4703 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 14 1 0 0 0 0
2 42 1 0 0 0 0
3 15 2 0 0 0 0
4 19 1 0 0 0 0
4 44 1 0 0 0 0
5 22 1 0 0 0 0
5 45 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 26 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 14 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 19 2 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
16 20 2 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 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 22 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 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
4. 国际命名与标识
4.1 IUPAC Name
3,4,8-trihydroxy-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/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3
4.3 InChlKey
LCAZOMIGFDQMNC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)O)O)O
4.5 lsomeric SMILES
-
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
