3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
-2.4363 1.6051 1.1963 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7403 -0.4992 -0.6642 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6924 -1.5117 0.3094 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3295 0.5099 1.8755 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7065 -3.5034 0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6974 1.8980 0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0439 0.4599 -0.4656 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2675 -0.5193 -0.7283 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1243 -0.1239 0.4302 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5894 0.2831 -0.4492 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6226 1.8295 0.0109 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1947 -1.8123 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2722 -1.6182 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4371 0.5643 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2397 -0.9632 -2.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8160 -2.4002 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0852 0.1206 1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6185 1.5640 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5658 2.3659 -1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5239 0.7851 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6627 -0.0958 0.6155 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5923 -2.2930 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9136 0.5372 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6553 0.1897 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5887 1.5815 0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7308 1.0463 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5944 0.6604 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8455 2.5609 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4995 -1.6449 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8959 -2.5577 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4135 1.6339 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5308 0.4980 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0829 -1.6226 -2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3187 -1.5052 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2920 -0.1097 -2.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7452 -3.4787 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0055 1.1839 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0598 -0.2369 2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6575 -0.4063 2.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3956 1.7916 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4085 3.3067 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6402 -0.0145 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5222 0.0720 -0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4379 -0.5851 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4208 2.1786 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5641 1.1728 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 10 1 0 0 0 0
2 43 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 20 2 0 0 0 0
5 22 2 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
11 19 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 2 0 0 0 0
13 22 1 0 0 0 0
14 21 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 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
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3S,11R,12R)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadeca-8,15-diene-7,13-dione
4.2 InChl
InChI=1S/C20H20O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h3-5,7-8,10,13-15,23H,6,9H2,1-2H3/t13-,14?,15+,18-,19-,20+/m1/s1
4.3 InChlKey
KVIOMDMYQSLLQA-BHXOAUIUSA-N
4.4 Canonical SMILES
CC12CC=C3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5
4.5 lsomeric SMILES
C[C@@]12CC=C3C(=O)OC(C[C@]3([C@@H]1[C@H]4C=C[C@@]2(C(=O)O4)O)C)C5=COC=C5
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
