3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
1.7833 0.1936 1.8747 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0658 -1.2163 -1.2583 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3241 1.2932 0.8061 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5982 -3.4485 -0.8658 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0375 -1.4818 -1.8550 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9665 2.3031 -1.1697 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2718 1.1065 -0.3480 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6463 -0.1753 0.4832 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0525 -0.7461 0.0900 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5056 -1.2168 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0661 1.6833 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3832 2.1716 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8768 -0.6646 0.8195 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2205 0.6739 0.1384 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1294 0.3580 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7749 1.6492 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0859 0.8478 -1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4921 -1.9326 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9246 -1.7102 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1796 -2.1612 -0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6594 -2.2711 1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1150 2.0831 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2222 2.6612 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7296 -2.0539 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4717 -1.6400 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3405 2.5765 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0488 2.0605 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4009 2.5210 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1646 3.0563 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8585 -0.4855 1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4747 0.5093 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0876 -0.0032 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2981 0.5992 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8543 1.4897 -1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5191 2.4166 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3914 0.0305 -2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0186 0.6101 -2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6874 1.7420 -2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8438 -2.8014 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4980 -1.6832 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5012 -2.2643 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9315 0.4987 2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9614 -1.5337 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5158 -1.9821 2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4323 -3.0102 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8344 1.8561 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8036 3.2774 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8558 3.2916 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7724 -3.7669 -1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 42 1 0 0 0 0
2 9 1 0 0 0 0
2 43 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 20 1 0 0 0 0
4 49 1 0 0 0 0
5 20 2 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2R,3S,4aR,8S,8aS)-3-acetyloxy-8,8a-dihydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
4.2 InChl
InChI=1S/C17H26O6/c1-10(14(19)20)12-8-17(22)15(3,6-5-7-16(17,4)21)9-13(12)23-11(2)18/h12-13,21-22H,1,5-9H2,2-4H3,(H,19,20)/t12-,13+,15-,16+,17+/m1/s1
4.3 InChlKey
PGELNWLHHRUUCW-FITYOTRXSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1C[C@]2(CCC[C@]([C@@]2(C[C@@H]1C(=C)C(=O)O)O)(C)O)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
