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
0.3830 -3.0620 -0.7880 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4390 0.5179 0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9127 1.6830 0.8914 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1954 -4.6869 -0.4123 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0413 2.3354 1.3758 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2141 -1.4707 0.8798 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7709 -0.0592 1.2144 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5117 -1.6650 -0.4685 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2211 0.9682 1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2423 -2.5586 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9748 -1.3556 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3145 1.5174 0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7330 -3.5796 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7068 -0.5595 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0009 0.0126 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7430 1.3320 0.1562 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6014 1.1620 1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4532 -2.6975 1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8568 2.4290 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2812 -0.0402 -2.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0365 1.7252 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6967 2.1965 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9107 3.0690 -1.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9754 1.8132 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7995 0.9733 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4330 -1.7866 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5278 -0.2010 1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0234 -1.0981 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6989 0.4392 2.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2505 1.8092 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4387 -1.6921 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4945 -0.7140 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7229 0.1893 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5599 2.1429 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8307 0.5236 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8537 -1.9652 1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0846 -3.5522 1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1696 3.1834 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4056 1.8496 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6789 2.9990 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1737 1.0480 -2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3369 -0.4690 -2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0378 -0.2937 -3.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6477 1.7471 0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5605 3.5136 -2.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4384 3.8939 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1473 2.4878 -2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4909 2.1463 -2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6856 1.5350 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2744 0.6519 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1365 0.0747 -0.7122 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] (Z)-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-OLQIGLHESA-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
