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
4.1095 -1.0757 0.7034 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2287 1.7115 -2.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9104 1.1653 -0.8090 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9238 0.8144 -0.8483 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4769 -1.2113 0.6738 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4549 0.0488 0.5077 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9572 -0.2326 0.1001 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3531 -2.0950 -0.6204 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9379 -1.1016 -1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1021 -2.3732 -1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9517 -0.7231 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1856 -2.0161 1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 1.1308 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7959 -0.9373 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3881 1.0940 1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1070 -3.4320 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3591 0.0014 -0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2857 2.2124 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2604 2.1140 1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7324 1.3277 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7712 0.4976 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2794 1.3653 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7865 0.1826 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6066 1.5320 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0786 0.5804 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7344 -1.5598 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9474 -1.3742 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5143 -0.5160 -2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1134 -2.9001 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5772 -3.0536 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0864 -0.0839 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6291 -1.5710 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6496 -2.7078 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0210 -1.3659 2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0440 -2.6390 2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4435 -1.9331 1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8398 -0.3594 2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3807 1.0529 2.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1753 -3.2861 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0153 -3.9700 -1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 -4.0856 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3421 -0.6383 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7620 0.8901 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7751 3.1734 0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2106 2.8879 2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1535 -1.8950 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7635 1.8232 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8765 -0.4364 -2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9318 1.8532 -2.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4157 2.0986 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 46 1 0 0 0 0
2 20 1 0 0 0 0
2 49 1 0 0 0 0
3 20 2 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 17 1 0 0 0 0
11 31 1 0 0 0 0
11 32 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 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
15 19 2 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 21 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H26O4/c1-14-6-10-20(13-21)16(18(22)23)4-3-5-17(20)19(14,2)9-7-15-8-11-24-12-15/h3-5,8,11-12,14,17,21H,6-7,9-10,13H2,1-2H3,(H,22,23)/t14-,17-,19+,20-/m1/s1
4.3 InChlKey
XLOARMGSPCGDKT-SIKIZQCASA-N
4.4 Canonical SMILES
CC1CCC2(C(C1(C)CCC3=COC=C3)C=CC=C2C(=O)O)CO
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)C=CC=C2C(=O)O)CO
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
