3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
1.8975 1.5080 0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1815 1.2660 0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2093 -0.7442 0.3501 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7884 0.6275 -0.2150 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5103 -1.9818 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6857 -0.6350 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8457 -2.3933 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4182 1.1901 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0321 -1.5397 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5347 1.6820 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0585 0.7961 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8106 1.7239 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5815 0.3816 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6551 -0.7833 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6134 -1.5761 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3821 -1.5639 -1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6845 2.0422 -1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0798 -0.7687 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6496 0.5702 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1599 -2.8541 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4181 -1.8623 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7313 -2.4306 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0653 -3.4249 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4399 1.0159 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5724 1.9294 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4534 2.5488 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0659 0.3088 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3888 0.3712 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3323 -0.8678 1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3665 -2.6310 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6536 -1.3230 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4331 -2.5993 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6275 -1.0372 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3548 -1.1170 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3916 1.3732 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7399 2.0095 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0653 3.0655 -1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 18 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 15 2 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 2 0 0 0 0
8 24 1 0 0 0 0
9 14 2 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
12 13 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
4.2 InChl
InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1
4.3 InChlKey
HRYLQFBHBWLLLL-AHNJNIBGSA-N
4.4 Canonical SMILES
CC1=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C
4.5 lsomeric SMILES
C/C/1=C\CC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/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
