3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-0.1631 -0.5946 1.5754 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1701 1.3603 0.6328 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9435 0.6637 0.9624 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2052 -1.9295 -2.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8199 1.3920 -0.9839 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4077 -1.2245 0.4247 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0226 -0.7265 0.4207 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5134 -0.4410 -0.2772 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8120 -0.4557 0.6081 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3253 0.6001 -0.2361 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1353 1.0262 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7435 -1.1339 -1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1386 1.4603 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0773 -1.7407 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9629 0.3625 -0.0311 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2157 1.9598 -0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3219 -1.8658 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5033 1.6661 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0613 -2.6787 -0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0200 -1.8634 1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3927 1.6861 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1630 2.4769 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5962 -2.2883 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5665 0.0131 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8074 0.4081 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9829 -2.1960 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5514 -0.6738 -2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8365 -1.0892 -2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3531 2.5020 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4601 -0.2218 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9619 2.9425 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6048 -2.4301 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5742 -2.4416 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2077 -1.8054 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2577 2.4073 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8809 -3.4039 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1215 -3.2379 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7885 -2.6269 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0410 -1.1966 2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7002 1.0820 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1703 -2.5622 -2.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1432 2.7357 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6282 3.4009 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3106 1.8780 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 40 1 0 0 0 0
4 19 1 0 0 0 0
4 41 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
15 18 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1aS,2S,6R,7R,7aR,7bR)-6-hydroxy-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxiren-2-yl] acetate
4.2 InChl
InChI=1S/C17H22O5/c1-9(8-18)17-14(21-11(3)19)7-12-5-6-13(20)10(2)16(12,4)15(17)22-17/h5-7,10,13-15,18,20H,1,8H2,2-4H3/t10-,13+,14-,15+,16+,17-/m0/s1
4.3 InChlKey
UNYRPNAJDZDQFG-CHXCLDMJSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H](C=CC2=C[C@@H]([C@]3([C@@H]([C@]12C)O3)C(=C)CO)OC(=O)C)O
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
