3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
0.3204 -2.5711 0.6618 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4420 0.6419 1.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4067 1.2487 1.6329 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9798 -0.0393 0.7966 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6560 0.6571 -0.5675 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2577 2.0969 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5081 0.0181 1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4819 -1.5216 0.7221 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7655 2.0764 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0828 1.4307 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2641 0.6022 2.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1879 0.5078 -0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1700 2.5018 -2.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5328 3.2021 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0070 -1.6019 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4124 -0.5116 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2052 -2.4234 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0345 -0.6330 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3640 -3.1910 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8374 -2.5367 -1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9054 0.0620 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3860 0.0341 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2215 0.6594 0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9335 -0.6183 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6046 0.6328 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3165 -0.6453 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1521 -0.0197 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6301 -0.0590 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1754 0.0777 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0383 -0.5633 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7566 -0.4129 2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5448 -1.9625 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1713 3.0962 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3164 1.5239 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7222 2.0606 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1720 1.3794 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2015 0.7864 1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7073 1.5468 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3371 -0.0541 2.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7374 1.2639 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1360 2.6537 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6171 1.7388 -2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7060 3.4405 -2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4500 3.1729 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8760 4.1942 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7198 3.1545 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2030 -0.1565 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3210 -1.6863 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0830 -2.5676 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9950 -3.9423 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9158 -3.7241 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3866 -3.2017 -2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0186 -2.0094 -1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8047 1.1705 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3247 -1.1171 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7276 -1.1576 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9012 -0.6048 -1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0280 0.9568 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1192 -0.5595 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8529 1.6457 2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 21 2 0 0 0 0
3 25 1 0 0 0 0
3 60 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 29 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 2 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 16 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
24 26 2 0 0 0 0
24 55 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aS,8aS)-3-[2-(3-hydroxy-4-methylphenyl)-2-oxoethyl]-5,5,8a-trimethyl-1-prop-1-en-2-yl-4a,6,7,8-tetrahydro-1H-naphthalen-2-one
4.2 InChl
InChI=1S/C25H32O3/c1-15(2)22-23(28)18(13-20(27)17-9-8-16(3)19(26)12-17)14-21-24(4,5)10-7-11-25(21,22)6/h8-9,12,14,21-22,26H,1,7,10-11,13H2,2-6H3/t21-,22+,25-/m0/s1
4.3 InChlKey
JAWXLNHUIMSABF-FBLLAGFSSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C(=O)CC2=C[C@@H]3[C@](CCCC3(C)C)([C@@H](C2=O)C(=C)C)C)O
4.5 lsomeric SMILES
-
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
