3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 46 0 1 0 0 0 0 0999 V2000
2.3768 -2.1939 -0.5028 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1230 0.9719 -0.9729 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6228 -1.9706 -0.9770 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1109 1.4715 1.6334 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3920 2.6007 -1.1043 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1894 -0.3263 -1.5221 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7028 -0.1947 3.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7399 0.1447 -0.8821 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1270 0.2878 -0.1941 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1237 -1.1362 -0.0994 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5256 -1.0631 0.3702 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3118 -1.9411 0.4146 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7628 -0.7220 1.1107 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2352 1.3591 -0.8040 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7826 1.5766 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8766 0.2669 0.7830 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0153 1.4900 0.5123 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9567 -0.1792 -2.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0246 0.1681 2.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8812 -0.1280 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9290 0.9692 -0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5635 -1.4515 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2498 -1.1271 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1400 -2.6310 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1584 -1.5866 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9532 1.3151 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2565 2.5172 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5123 1.5129 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4379 0.4500 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5838 2.4244 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6099 -1.0431 -2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0144 -0.3837 -2.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4299 0.6610 -2.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0061 -2.4144 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8238 2.5223 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6603 0.6695 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4690 1.1924 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4717 1.8926 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8597 -2.2858 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2869 -1.7325 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0994 -1.3803 1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8438 -0.5712 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
3 10 1 0 0 0 0
3 34 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 14 1 0 0 0 0
5 35 1 0 0 0 0
6 20 1 0 0 0 0
6 42 1 0 0 0 0
7 19 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
13 25 1 0 0 0 0
14 17 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,3S,5R,6R,7R,8S,9R,12S)-2,8-dihydroxy-12-(2-hydroxypropan-2-yl)-7-methylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-one
4.2 InChl
InChI=1S/C15H20O7/c1-12(2,18)5-6-11(17)21-7(5)8(16)13(3)14(4-20-14)9-10(22-9)15(6,13)19/h5-10,16,18-19H,4H2,1-3H3/t5-,6+,7+,8+,9+,10-,13-,14+,15-/m0/s1
4.3 InChlKey
IZLYIEOSKVYJIP-XIWURNNGSA-N
4.4 Canonical SMILES
CC12C(C3C(C(C1(C4C(C25CO5)O4)O)C(=O)O3)C(C)(C)O)O
4.5 lsomeric SMILES
C[C@@]12[C@@H]([C@H]3[C@H]([C@@H]([C@@]1([C@@H]4[C@H]([C@]25CO5)O4)O)C(=O)O3)C(C)(C)O)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
