3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
2.4859 0.5959 -2.3363 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9132 -2.9665 -0.2520 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8972 -1.7759 1.1799 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0545 1.0235 -1.1714 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2634 -0.5386 0.2093 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0898 1.1789 0.0410 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0880 -0.7714 -0.8525 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8895 0.8609 0.9852 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5366 0.6322 -1.2877 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3526 -0.5222 0.5033 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3995 0.4406 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3246 -1.6702 -0.6461 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3689 2.6840 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2457 -1.0709 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1983 0.8867 2.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1654 -0.5545 0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1309 3.4425 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8477 0.3208 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8707 -1.4658 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4503 -3.7318 -1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2259 0.2545 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2665 -1.5123 1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5831 4.3817 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9162 -0.6374 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3438 0.5154 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4239 -1.2080 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0961 1.6019 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6765 1.1902 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6595 -1.2935 1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7490 0.7513 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1947 0.6823 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9238 -1.7383 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1319 2.8927 -0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7771 3.0376 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9086 0.1063 2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2833 0.7236 3.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6128 1.8545 2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0753 0.1318 -3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6886 3.2907 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3431 1.0393 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3389 -2.1466 1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2675 -4.7512 -1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5073 -3.3422 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2042 -3.7769 -2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8141 -2.2133 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2935 4.9276 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9922 4.6191 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8596 0.1304 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9317 1.3404 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 38 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 14 2 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 23 2 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
19 22 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 24 2 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5S,6R,7R,8S)-6-(1,3-benzodioxol-5-yl)-8-hydroxy-4-methoxy-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one
4.2 InChl
InChI=1S/C20H24O5/c1-4-7-20-9-13(21)18(23-3)17(19(20)22)16(11(20)2)12-5-6-14-15(8-12)25-10-24-14/h4-6,8,11,16-19,22H,1,7,9-10H2,2-3H3/t11-,16+,17-,18-,19+,20-/m1/s1
4.3 InChlKey
ATQYAMMIMBVFCS-WXZNSSEUSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]([C@@H]2[C@@H](C(=O)C[C@]1([C@H]2O)CC=C)OC)C3=CC4=C(C=C3)OCO4
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
