3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
-2.3744 0.5448 -1.3459 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1012 -1.5767 1.8352 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7888 -1.4249 0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0181 -2.1274 -1.1943 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3411 2.8172 -0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0458 -1.8436 -0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4438 0.5968 -0.2450 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4313 -0.5401 -0.2926 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8107 -0.0139 -0.1057 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1972 -1.7182 0.4143 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6861 -1.4982 0.0363 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1858 1.9922 0.2828 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9656 -0.2453 0.2584 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7165 0.8278 -0.5211 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0174 2.6987 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3964 2.2482 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7051 -3.1138 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0827 2.0262 1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1206 0.3724 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0966 -1.0821 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2648 1.0600 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3119 -0.8289 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5959 0.4621 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3590 -1.8725 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9290 -0.0210 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5168 0.7281 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0740 3.7753 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1574 2.6261 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0856 2.9438 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5770 2.3659 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3970 -3.8790 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2605 -3.3398 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6116 -3.2332 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0068 1.6538 2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9535 3.0533 2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2617 1.4292 2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5998 -2.3048 2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9484 -1.9190 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1907 3.7010 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2848 2.1299 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2152 0.5760 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 37 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 11 1 0 0 0 0
4 38 1 0 0 0 0
5 12 1 0 0 0 0
5 39 1 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
11 24 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,5S,9S,10S,11R,12R,13S)-2,11,12-trihydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one
4.2 InChl
InChI=1S/C15H20O6/c1-6-7-4-5-13(2,18)15-9(8(7)20-12(6)17)14(3,19)10(16)11(15)21-15/h7-11,16,18-19H,1,4-5H2,2-3H3/t7-,8-,9-,10+,11-,13+,14+,15+/m0/s1
4.3 InChlKey
WVTVTJZYCQMZFX-CQWRAAPUSA-N
4.4 Canonical SMILES
C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@@]14[C@@H](O4)[C@H]([C@]3(C)O)O)OC(=O)C2=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
