3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
-2.0382 -3.5296 0.8274 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6003 0.1662 -0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0375 1.0017 0.8088 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0892 -0.0542 0.2761 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4864 0.5001 -0.1834 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0595 2.1883 -0.2152 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2371 1.6701 -1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3151 2.7482 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3557 0.3112 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2728 -1.2876 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2599 -0.6474 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3377 1.5035 2.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3950 0.9799 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9513 3.3567 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1083 -2.3464 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7871 -0.1368 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0655 -1.9397 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3041 -0.3011 -1.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1285 -0.8320 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0748 -2.3106 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3137 -0.2127 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6759 -0.8277 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6913 -0.4401 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4523 1.8407 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1850 2.1473 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7977 1.2879 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1894 3.5211 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7843 3.2513 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3462 -0.5300 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1050 1.0022 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7488 -1.0416 2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3094 -1.7590 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5237 2.0346 2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1706 2.2051 2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5540 0.6799 2.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9998 1.8474 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3798 1.2857 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5734 0.1958 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0152 4.1122 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5551 3.8545 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9734 3.0307 0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9359 0.7023 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1046 -0.8277 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6261 -2.7357 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8737 -1.1804 -2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8388 0.1254 -2.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0248 0.4181 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0203 -2.8327 -0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7649 -2.4867 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3447 -2.7926 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2916 0.8543 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9851 -1.1631 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7447 -1.6617 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3547 0.4298 0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 22 1 0 0 0 0
2 54 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,7R,8S,8aR)-8-[(E)-5-hydroxy-3-methylpent-3-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
4.2 InChl
InChI=1S/C20H32O2/c1-14(8-11-21)6-9-19(4)15(2)7-10-20(5)16(3)12-17(22)13-18(19)20/h8,12,15,18,21H,6-7,9-11,13H2,1-5H3/b14-8+/t15-,18-,19+,20+/m1/s1
4.3 InChlKey
FZJNCAOKSWDFOY-SJRDTMCLSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/CO)/C)CC(=O)C=C2C)C
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
