3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
0.3211 -1.6497 -1.5198 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5687 1.7166 -2.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9903 2.1334 0.2365 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4662 -1.6641 -0.0901 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6569 0.4287 -0.1929 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8296 -1.0003 0.3063 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6801 0.6840 -0.9062 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5700 -0.6606 1.1633 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3039 -0.7090 -1.1113 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0722 0.5752 0.4573 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0544 -0.0727 0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8223 1.7225 -0.8117 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7620 1.4242 0.3689 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2548 -2.4614 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8192 -0.4409 2.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5820 0.5732 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3329 -2.8299 -0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2669 -0.6403 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2766 1.7941 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8264 3.5143 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6368 -0.5913 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6641 1.8157 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5474 -3.2552 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3166 0.6038 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7446 -1.0105 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0126 0.9334 -1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0829 -1.5348 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0911 -0.7082 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1366 1.4652 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8681 -0.3246 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4745 -0.2378 1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3967 2.7266 -0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2815 1.7594 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4075 -3.1397 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5884 -2.6278 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4628 0.4190 2.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2874 -1.3212 3.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1293 -0.2668 3.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0390 -1.3445 -2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9486 1.9112 -2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1047 -2.7986 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7903 -1.6103 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7389 2.7362 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8133 3.9846 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1948 4.0061 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4185 3.6620 1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2033 2.7549 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2810 -3.5316 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8318 -3.3328 0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3975 -1.3419 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1923 -1.3121 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 39 1 0 0 0 0
2 12 1 0 0 0 0
2 40 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 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 14 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 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 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
15 38 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 41 1 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
19 22 2 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 24 2 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3R,5S,6S,7S,8S)-7-(1,3-benzodioxol-5-yl)-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]octane-2,8-diol
4.2 InChl
InChI=1S/C20H26O5/c1-4-7-20-9-15(23-3)18(21)17(19(20)22)16(11(20)2)12-5-6-13-14(8-12)25-10-24-13/h4-6,8,11,15-19,21-22H,1,7,9-10H2,2-3H3/t11-,15+,16+,17-,18+,19-,20-/m0/s1
4.3 InChlKey
GGFOVZYLYBVWDX-WGILBSOCSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]([C@H]2[C@@H]([C@@H](C[C@@]1([C@H]2O)CC=C)OC)O)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
