3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
0.7729 0.6771 -2.1388 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8846 2.4767 -0.7386 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 1.8360 2.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9802 -2.5169 0.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2770 3.8542 1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9121 -1.7203 0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9972 -0.5807 -0.9342 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5368 -0.8635 0.5198 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3207 0.3404 -0.8148 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6666 -1.9512 0.6507 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6701 -1.9429 -1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0530 1.6693 -0.0260 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8412 0.4468 1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2647 -3.2211 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8153 -2.9554 -1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0505 0.1215 -1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5273 -0.4047 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6230 1.3480 1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0648 -1.4733 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8052 -2.3824 2.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2989 2.5434 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8322 0.1771 -0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0114 -0.5376 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2358 3.6476 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3092 -0.6707 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0161 -1.1930 -0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5735 4.6733 -1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4746 -1.3981 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6796 -1.3056 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1648 -2.4553 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3749 -1.7790 -2.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1125 0.2389 2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6727 1.0033 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0753 -3.9597 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4312 -3.7131 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6625 -2.6359 -2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4696 -3.8978 -2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5911 0.9225 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8098 -0.5593 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5919 0.5474 -2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4765 -0.3732 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5598 -1.4631 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1271 -1.2405 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3857 -0.5938 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2669 -1.6006 2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8260 -2.6113 2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4169 -3.2855 2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7630 2.8087 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0096 2.0921 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0773 3.5099 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2873 1.4659 -2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9120 0.0088 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 1.2313 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8601 -2.2012 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7499 -0.2845 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2286 -1.3668 -1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7012 4.8614 -1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8567 5.6083 -0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4171 4.3264 -1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0881 -1.7499 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 51 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 18 2 0 0 0 0
4 19 1 0 0 0 0
4 54 1 0 0 0 0
5 24 2 0 0 0 0
6 26 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
13 18 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 22 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,4aS,5S,8aS)-1-[2-(furan-3-yl)ethyl]-1-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-2-yl] acetate
4.2 InChl
InChI=1S/C22H32O6/c1-15(24)28-21(4)18(25)12-17-19(2,14-23)8-5-9-20(17,3)22(21,26)10-6-16-7-11-27-13-16/h7,11,13,17,23,26H,5-6,8-10,12,14H2,1-4H3/t17-,19+,20-,21-,22+/m0/s1
4.3 InChlKey
CJAPKANNYVSMFT-WFMNFSIZSA-N
4.4 Canonical SMILES
CC(=O)O[C@]1(C(=O)C[C@H]2[C@@](CCC[C@@]2([C@@]1(CCC3=COC=C3)O)C)(C)CO)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
