3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
1.9914 -2.5599 -0.9914 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1218 -0.0808 0.0278 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4304 -4.5707 -0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4410 0.8348 1.6778 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2302 1.1429 3.3508 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8037 0.7988 -0.3285 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0543 -1.0515 0.5746 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0343 0.0777 0.8580 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4963 -1.2145 -0.8860 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6247 -2.4608 0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5215 1.5340 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6040 -0.2544 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3630 -3.3561 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5538 0.7828 -2.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8598 1.9207 1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5306 1.9210 -1.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9452 2.9619 -0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8929 2.5016 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2636 -2.9446 1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4998 1.0026 -3.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2972 0.3424 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0791 1.6631 2.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4048 0.1071 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2633 -1.0223 -1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4392 0.9659 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6768 0.9583 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9322 -0.8926 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2645 -0.0350 1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6530 -1.1243 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2250 2.2146 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4753 1.7589 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4464 -0.3037 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4946 1.5532 -1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7424 2.3978 -2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9559 3.2962 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5783 3.8581 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8118 2.7063 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8062 -2.2890 2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4742 -4.0065 1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8488 1.8395 -2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8722 0.1242 -3.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9742 1.2335 -4.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0572 1.9619 3.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5653 -0.7504 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2097 -1.3146 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8778 -1.9149 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4157 1.7659 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6975 0.1652 -1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7692 1.9191 -1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5958 0.8368 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 21 1 0 0 0 0
3 13 2 0 0 0 0
4 21 2 0 0 0 0
5 22 2 0 0 0 0
6 26 1 0 0 0 0
6 50 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 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
10 13 1 0 0 0 0
10 19 2 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
12 32 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 18 2 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
17 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
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4R,6E,10E,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C20H24O6/c1-12-5-4-6-15(11-22)10-17(25-19(23)13(2)7-8-21)18-14(3)20(24)26-16(18)9-12/h6-7,9,11,16-18,21H,3-5,8,10H2,1-2H3/b12-9+,13-7+,15-6+/t16-,17-,18+/m1/s1
4.3 InChlKey
FAOCYDOPXMGUET-OSTFJODSSA-N
4.4 Canonical SMILES
CC1=CC2C(C(CC(=CCC1)C=O)OC(=O)C(=CCO)C)C(=C)C(=O)O2
4.5 lsomeric SMILES
C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C\CC1)/C=O)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O2
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
