3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-3.9628 0.0081 -1.5805 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9965 0.2433 -1.3974 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4903 -1.3684 2.1269 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3288 -0.4403 0.2936 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2039 -0.9024 -2.1773 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1184 0.8201 0.6103 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2432 -0.0023 0.0902 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8328 0.5243 0.5276 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3818 -0.4299 0.2230 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3779 0.9776 0.4995 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4411 -1.4241 0.7004 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0806 -1.8840 0.7131 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6068 1.9932 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3159 -2.3862 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5309 -0.0688 -1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0676 2.4529 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6631 0.0807 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7066 2.8911 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5489 0.5381 -0.3826 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8064 -0.4027 -1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4958 0.7513 -0.1538 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1130 -2.9391 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9732 0.5264 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7293 -0.5616 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8638 1.3389 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0279 -0.3364 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8778 0.5566 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6143 0.8961 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3830 -1.8708 0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1097 -1.8624 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5454 2.0934 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3338 2.3714 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3483 -2.6003 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4900 -3.3472 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0978 0.7693 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2077 -0.9895 -1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8404 3.0891 0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1205 2.6355 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2262 -0.7346 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4576 0.7707 1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5202 3.9279 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6881 2.8727 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2125 1.3692 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3192 1.8326 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0965 -3.0963 -0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1334 -2.6721 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8920 -3.9035 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6624 -2.2681 2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2085 -0.4418 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3763 -1.4076 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7699 2.2712 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9542 -0.8752 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 11 1 0 0 0 0
3 48 1 0 0 0 0
4 19 1 0 0 0 0
4 49 1 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 10 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 20 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
12 30 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 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 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,5'S,6aS,7R,8R,10R,10aR)-5'-(furan-3-yl)-3,10-dihydroxy-8-methylspiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2'-one
4.2 InChl
InChI=1S/C20H26O6/c1-11-7-16(21)20-10-25-17(22)13(20)3-2-4-15(20)19(11)8-14(26-18(19)23)12-5-6-24-9-12/h5-6,9,11,13-17,21-22H,2-4,7-8,10H2,1H3/t11-,13+,14+,15-,16-,17?,19-,20+/m1/s1
4.3 InChlKey
FPNYZEUDIBOJQA-KVAAGBNLSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@H]([C@@]23COC([C@@H]2CCC[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
