3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
2.1808 2.0939 1.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2224 0.5595 -0.5613 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2817 4.1469 0.0815 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6086 -0.5174 -2.0502 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5909 1.0453 2.1630 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7084 -0.9568 0.4335 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1913 0.7876 -0.6209 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0363 -0.0279 -1.1108 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4396 0.8829 0.8924 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0961 -1.5498 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1771 2.2544 -0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1755 -0.2866 1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2006 -2.3233 -0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9270 2.9822 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3657 -0.8163 1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6732 -2.2609 1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 -3.2613 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6818 -2.9389 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6054 2.9121 -1.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9028 -2.2717 -2.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3719 -0.1741 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4043 0.0107 -0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4239 0.1434 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3749 1.3462 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3565 -0.8267 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4794 -0.9532 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0812 0.3956 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0795 0.0872 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4911 0.9951 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8125 -2.0384 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5228 -1.6846 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5526 -0.8718 2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7537 -2.4013 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2279 -2.4900 2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2072 -4.2846 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7471 -3.2059 -0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0455 -2.9912 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0514 2.3878 -2.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6752 3.9908 -2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1866 -2.4640 -3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6791 -3.0372 -2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3644 -1.2990 -2.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4419 -0.7221 -0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3591 -0.1795 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1388 0.8674 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3728 1.6542 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9309 2.2040 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3030 -1.6473 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5058 -0.1466 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3878 -1.9033 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5683 1.8474 2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4179 -1.0746 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 8 1 0 0 0 0
2 22 1 0 0 0 0
3 14 2 0 0 0 0
4 22 2 0 0 0 0
5 24 1 0 0 0 0
5 51 1 0 0 0 0
6 26 1 0 0 0 0
6 52 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 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 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 19 2 0 0 0 0
12 15 2 0 0 0 0
12 32 1 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
15 16 1 0 0 0 0
15 21 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 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
4.2 InChl
InChI=1S/C20H26O6/c1-12-5-4-6-13(2)10-17(26-20(24)15(11-22)7-8-21)18-14(3)19(23)25-16(18)9-12/h6-7,9,16-18,21-22H,3-5,8,10-11H2,1-2H3/b12-9+,13-6+,15-7+/t16-,17-,18+/m1/s1
4.3 InChlKey
VWJYWGYJIDQUEG-DKDOXNMLSA-N
4.4 Canonical SMILES
CC1=CC2C(C(CC(=CCC1)C)OC(=O)C(=CCO)CO)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)OC(=O)/C(=C/CO)/CO)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
