3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
5.6038 0.9320 0.0820 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1061 1.9943 -1.2998 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 0.0812 0.3793 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6644 -0.1224 -0.4049 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8082 0.9153 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8737 1.5650 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2320 -0.8548 -0.3127 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1152 -1.6013 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2320 2.3518 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9658 2.5563 0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4013 -0.2758 1.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0400 -2.5373 -0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6962 -2.3090 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8902 0.8187 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5457 0.7017 1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1809 -0.6529 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0263 -3.3356 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1770 -0.2231 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5234 -0.0354 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2274 -0.7985 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3995 1.0818 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5790 -0.2520 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4050 0.0649 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5815 1.7684 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0124 1.7654 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2304 -0.5858 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0208 -1.7467 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3682 -1.9042 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9882 3.0795 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9987 2.5998 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1881 2.4872 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5956 3.5753 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7575 -1.2949 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4242 -0.1924 2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0537 0.3940 2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9397 -2.3688 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3752 -3.5744 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4545 -0.1174 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6168 1.6354 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4454 0.8838 -2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9067 -0.3258 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9383 0.9413 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4256 1.3544 1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3883 -0.8757 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9367 -3.2170 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 -4.3415 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9834 0.0304 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8739 -1.7082 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7530 0.0170 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3593 -0.9369 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
2 21 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 17 2 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 2 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
4.2 InChl
InChI=1S/C20H28O2/c1-14-6-9-17-19(2,3)11-5-12-20(17,4)16(14)8-7-15-10-13-22-18(15)21/h7-8,10,16-17H,1,5-6,9,11-13H2,2-4H3/b8-7+/t16-,17-,20+/m0/s1
4.3 InChlKey
HVTQZHAAIRBKHO-YSLAMIOMSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC(=C)C2C=CC3=CCOC3=O)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2/C=C/C3=CCOC3=O)(C)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
