3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-1.3387 3.2244 -2.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6261 0.5698 2.0990 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9695 0.4461 0.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8550 0.8255 1.3902 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7214 -1.2358 -0.9518 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3205 -0.0914 -0.6403 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8151 -0.5364 -0.4006 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5793 -2.3568 0.1399 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8034 -1.6343 0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8743 -2.8006 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2821 1.1185 -1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1546 -0.6381 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6187 0.6917 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6044 -1.8023 -2.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5434 -1.0636 -1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0160 2.3197 -0.9882 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4377 -3.6071 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2579 1.9576 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4060 -0.1405 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8887 0.5539 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7756 0.4576 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2819 1.5254 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7474 0.0565 1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7721 0.4431 2.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5635 1.7169 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0452 0.3069 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8529 -1.9760 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8149 -2.0310 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4921 -1.2024 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9151 -3.5125 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2446 -3.3481 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7090 0.8661 -2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7396 1.4444 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3110 0.1542 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9079 -1.3963 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2337 -2.4889 -2.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5051 -1.0091 -3.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4990 -2.3744 -2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5938 -1.2920 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5468 -0.3346 -2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1227 -1.9898 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3452 2.8455 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3273 -4.3158 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1419 -4.1298 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5009 -3.3623 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8731 2.7871 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3745 -0.9338 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7251 0.6519 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5065 3.4771 -2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7933 2.0966 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8220 -0.7103 2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4610 1.2768 2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4312 0.4716 3.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2717 -0.5136 2.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3536 2.4087 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 49 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 20 2 0 0 0 0
4 23 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 19 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 25 2 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3R,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
4.2 InChl
InChI=1S/C21H30O4/c1-14-5-8-21(3)17(19(23)24-4)11-16(22)12-18(21)20(14,2)9-6-15-7-10-25-13-15/h7,10-11,13-14,16,18,22H,5-6,8-9,12H2,1-4H3/t14-,16+,18-,20+,21+/m1/s1
4.3 InChlKey
JSKOGQSOLMLOJZ-SIPBKJAZSA-N
4.4 Canonical SMILES
CC1CCC2(C(C1(C)CCC3=COC=C3)CC(C=C2C(=O)OC)O)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)C[C@H](C=C2C(=O)OC)O)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
