3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 53 0 1 0 0 0 0 0999 V2000
-3.6147 1.0780 -0.4427 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3616 -0.9611 2.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0471 0.1936 1.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2620 -1.4026 0.8493 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3378 1.6202 1.8573 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0465 -1.3916 -0.2994 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9055 0.0174 0.3030 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6150 -0.5456 -0.3201 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2959 -0.3299 -0.2613 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2608 1.4648 -0.0938 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4675 0.5874 -0.3763 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0024 1.8466 -1.1844 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5305 2.0138 -1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0835 -0.3308 1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8694 -1.2278 -1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3591 -1.0695 -1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1757 -2.0188 -1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8143 0.0940 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1180 -0.9658 0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9080 0.8908 1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6384 3.1679 -0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4672 -0.5900 0.2435 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9705 -0.6503 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8930 0.3482 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7218 -1.6881 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1421 -0.1508 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2489 -1.3507 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2598 2.1753 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3449 1.7072 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8623 1.4935 -2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8043 3.0638 -1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3226 -1.0298 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0404 0.5597 2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0463 -1.9210 -1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8699 -0.5019 -2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3377 -0.3663 -2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2985 -1.6259 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2455 -2.5681 -2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1886 -2.7584 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4274 0.9477 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7329 -0.5634 -1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2152 3.5245 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4590 3.9493 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7224 3.0747 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0778 -1.6057 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6798 1.3133 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4795 -2.6548 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1452 0.2325 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 19 2 0 0 0 0
5 20 2 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 27 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,5'S,6R,7R,9R,10R)-5'-(furan-3-yl)-7-methylspiro[12,14-dioxatetracyclo[7.4.1.01,10.05,10]tetradecane-6,3'-oxolane]-2',13-dione
4.2 InChl
InChI=1S/C20H22O6/c1-11-7-15-19-10-24-17(22)20(19,26-15)5-2-3-14(19)18(11)8-13(25-16(18)21)12-4-6-23-9-12/h4,6,9,11,13-15H,2-3,5,7-8,10H2,1H3/t11-,13+,14?,15-,18-,19+,20-/m1/s1
4.3 InChlKey
WKSOGGZMMAOJJQ-SBDVJQBZSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@@H]2[C@@]34COC(=O)[C@]3(O2)CCCC4[C@@]15C[C@H](OC5=O)C6=COC=C6
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
