3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-1.7168 0.3071 1.5663 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2919 2.7233 0.1271 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1894 -2.4507 1.4272 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3380 3.2047 -0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9540 2.3420 -0.4928 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8892 -2.1225 -0.2653 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0049 -0.8378 -0.4512 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9667 0.2935 0.1375 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4858 -0.5505 0.0500 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9989 0.8844 -0.3516 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5347 0.0025 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4890 1.6689 -0.4085 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4684 -2.2482 0.0408 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0362 1.9874 -0.0207 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8470 -1.4572 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4409 1.2233 0.2444 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9525 -2.5151 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4899 -1.6673 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0099 -0.8691 -2.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4057 0.8881 0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1059 0.2469 -1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3460 0.0415 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8792 -1.2248 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4053 1.6285 1.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7567 -0.0830 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0353 -1.4158 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4817 -0.5706 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1248 0.8895 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6115 1.7319 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9031 -3.0217 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0166 2.2082 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8929 -1.7026 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7521 -1.5408 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2237 -3.4881 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1585 -2.5864 -1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3900 -1.9134 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3063 -2.5830 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9950 -1.0411 -2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6264 0.0497 -2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4008 -1.6897 -2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0958 0.8207 1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4544 0.5636 0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4111 1.9396 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2035 0.2462 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8388 -0.5261 -2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8032 1.2176 -1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0343 1.1458 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9191 2.5985 1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9058 0.8780 2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4224 1.7578 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0704 2.8495 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4434 -3.3623 1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3311 3.0410 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9928 2.0932 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4804 0.6973 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9493 -1.9902 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 47 1 0 0 0 0
2 12 1 0 0 0 0
2 51 1 0 0 0 0
3 13 1 0 0 0 0
3 52 1 0 0 0 0
4 14 1 0 0 0 0
4 53 1 0 0 0 0
5 16 1 0 0 0 0
5 54 1 0 0 0 0
6 23 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 22 1 0 0 0 0
16 24 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 23 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 2 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aR,5S,6R,6aS,7S,11aS,11bS)-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1,4a,5,6,7-pentol
4.2 InChl
InChI=1S/C20H30O6/c1-17(2)7-5-13(21)18(3)11-9-12-10(6-8-26-12)19(4,24)14(11)15(22)16(23)20(17,18)25/h6,8,11,13-16,21-25H,5,7,9H2,1-4H3/t11-,13-,14-,15+,16-,18-,19+,20+/m0/s1
4.3 InChlKey
UEXXTJMWLNVGOF-UNZQKMDISA-N
4.4 Canonical SMILES
CC1(CCC(C2(C1(C(C(C3C2CC4=C(C3(C)O)C=CO4)O)O)O)C)O)C
4.5 lsomeric SMILES
C[C@]12[C@H](CCC([C@@]1([C@H]([C@@H]([C@@H]3[C@@H]2CC4=C([C@@]3(C)O)C=CO4)O)O)O)(C)C)O
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
