3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
0.2293 -1.6414 -1.4488 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1512 2.6580 -0.2447 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4578 -0.6653 1.7933 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9369 0.3028 -2.1245 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0746 -3.1583 0.7196 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0436 0.3967 1.8041 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1019 -1.8420 -0.0861 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8401 2.7998 1.8941 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3104 0.0211 -0.5384 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0937 -0.9147 -0.2389 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1645 -0.1164 0.1604 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3928 -1.0652 -0.8251 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4929 0.9677 -0.9291 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9663 0.8980 -1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6719 -1.9507 0.7268 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2202 1.7715 -1.3220 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1058 -2.1871 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7668 1.0187 0.5640 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3487 0.2590 1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3963 -1.0473 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8516 -0.6264 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6314 1.9128 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8606 2.2085 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2075 -1.4830 -1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8229 1.5352 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7368 0.3210 -2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7098 -1.6111 1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4580 2.4205 -2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8091 -2.1461 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2213 -3.1733 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7072 1.4817 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6673 1.2763 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5469 -0.0040 2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1868 -0.3100 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0130 0.1989 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4961 -1.4567 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6983 -1.0640 -2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5421 1.3533 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8949 2.5797 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3805 2.5415 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1118 0.9782 -2.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1386 -3.4634 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5079 1.0419 2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 37 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 13 1 0 0 0 0
4 41 1 0 0 0 0
5 15 1 0 0 0 0
5 42 1 0 0 0 0
6 18 1 0 0 0 0
6 43 1 0 0 0 0
7 20 2 0 0 0 0
8 23 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 24 1 0 0 0 0
13 16 1 0 0 0 0
13 22 1 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 23 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7,11-tetrahydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione
4.2 InChl
InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8-,9+,12+,13+,14+,15-/m1/s1
4.3 InChlKey
GEVWHIDSUOMVRI-QWNPAUMXSA-N
4.4 Canonical SMILES
CC1CC(C2(C13CC(C(C24COC4=O)(C)O)OC(=O)C3O)O)O
4.5 lsomeric SMILES
C[C@@H]1C[C@H]([C@]2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)[C@@H]3O)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
