3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
4.3003 0.9765 0.4323 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5645 -1.4110 0.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4964 1.4608 -1.5708 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7273 -2.6771 -2.5231 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0781 -2.3249 2.2976 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9782 2.6816 -1.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1706 1.7811 -1.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1914 -0.1059 0.2542 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9735 -0.5398 1.1361 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2527 -1.1043 0.3307 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1949 -2.2146 -0.6765 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5031 -1.1601 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0851 1.3359 -0.2957 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2877 -1.6683 -1.6133 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1097 -0.0372 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5896 0.5528 2.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4618 0.0423 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3032 -1.6884 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5008 -0.6463 -0.3829 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4105 2.3225 0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5362 1.7687 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6423 -3.5268 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7579 1.9705 1.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5995 0.3860 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1878 1.0666 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2317 0.8557 -1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1375 1.9036 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3282 -1.3828 1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6546 -2.5062 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0077 -2.0259 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2386 -0.7657 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8741 -0.8699 -2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7872 0.2253 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1366 0.8939 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2071 0.4200 3.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4429 0.4191 2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0066 -0.8997 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2805 0.4435 2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6253 -1.3450 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4615 3.3786 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4544 -3.3745 0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9858 -4.2564 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1903 -4.0004 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3144 2.7462 2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4888 2.3989 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3881 -2.2752 -3.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9516 0.9655 1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1352 0.6450 -2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8349 2.6121 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 45 1 0 0 0 0
4 14 1 0 0 0 0
4 46 1 0 0 0 0
5 18 2 0 0 0 0
6 21 2 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 14 1 0 0 0 0
11 22 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 23 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
19 24 1 0 0 0 0
19 39 1 0 0 0 0
20 23 2 0 0 0 0
20 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,5'R,6aR,7S,8S,9R,10aR)-5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
4.2 InChl
InChI=1S/C20H22O7/c1-11-13(21)7-18-10-26-17(23)20(18,24)5-2-3-15(18)19(11)8-14(27-16(19)22)12-4-6-25-9-12/h2,4-6,9,11,13-15,21,24H,3,7-8,10H2,1H3/t11-,13-,14-,15-,18+,19-,20-/m1/s1
4.3 InChlKey
RUEXLEBYEMHZKY-NZKUHZOUSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H](C[C@@]23COC(=O)[C@@]2(C=CC[C@H]3[C@@]14C[C@@H](OC4=O)C5=COC=C5)O)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
