3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
1.7296 -2.6363 -0.8998 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4669 -0.3319 0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6641 3.6421 0.7412 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1176 -4.8154 -0.5123 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7396 0.9740 1.6855 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5966 -1.5349 0.8817 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5222 -0.5508 1.3225 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2215 -1.3457 -0.5169 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0739 0.8095 1.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1810 -2.9736 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3779 -0.3925 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5669 1.8200 0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0296 -3.6239 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5924 0.6665 -1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5136 1.7656 -0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7362 2.7997 0.0622 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8838 2.1009 1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7809 -3.6697 1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3460 2.4326 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8709 0.9510 -2.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5361 0.4546 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4357 0.5859 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0303 -0.0856 -1.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5383 1.3364 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6121 1.6215 -1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3795 -1.5275 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0631 -1.0421 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4653 -1.0576 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6588 0.5494 2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8394 1.3255 2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0161 -0.4904 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3374 1.3410 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0067 2.2730 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1506 3.4423 -0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4487 1.6280 1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4187 -3.2201 2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9599 -4.7161 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5719 1.7302 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0877 3.3203 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2699 2.7855 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 1.0958 -3.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2702 1.8611 -2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2116 0.1361 -2.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1528 4.3001 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6970 0.1303 -2.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0310 0.2406 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0149 -1.1728 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7242 1.7989 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5866 1.3687 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5146 1.0605 -2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6165 2.6887 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 7 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 44 1 0 0 0 0
4 13 2 0 0 0 0
5 21 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 9 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 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 18 2 0 0 0 0
11 14 2 0 0 0 0
11 31 1 0 0 0 0
12 17 2 0 0 0 0
12 19 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 25 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
[(3aR,4R,6E,8S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C20H26O5/c1-6-13(4)19(22)24-16-9-11(2)7-15(21)8-12(3)10-17-18(16)14(5)20(23)25-17/h6-7,10,15-18,21H,5,8-9H2,1-4H3/b11-7+,12-10+,13-6+/t15-,16-,17-,18-/m1/s1
4.3 InChlKey
ZYKRXWIPMUJNME-AJTAUGFJSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CC(=CC(CC(=CC2C1C(=C)C(=O)O2)C)O)C
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)O[C@@H]1C/C(=C/[C@H](C/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C
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
