3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
1.1694 1.0265 -0.3624 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9811 -1.8730 -0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3052 -1.9965 1.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3430 -0.8102 -1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 3.4219 -1.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5588 2.3115 1.2170 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4735 -2.9827 -1.3338 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1691 1.8324 0.5227 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8660 -0.5521 -0.6929 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1720 -0.9387 1.0871 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5240 0.4018 0.7513 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6740 -0.7392 1.3125 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3306 0.0198 0.1545 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5533 1.3150 -0.1196 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9076 0.1571 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0755 2.0789 -1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2690 -1.0425 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2395 -2.0543 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8891 1.1245 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6005 -1.2770 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2169 0.8883 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5720 -0.3116 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7233 -1.4007 1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6039 1.0480 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8153 -0.1516 2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3764 0.2424 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6075 1.9675 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7029 1.6540 -2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1699 2.0907 -1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8598 -2.4284 2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8061 -1.6323 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8847 -2.2067 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9813 3.8898 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6217 2.5108 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0259 1.4949 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9247 -1.4309 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 30 1 0 0 0 0
4 13 1 0 0 0 0
4 31 1 0 0 0 0
5 16 1 0 0 0 0
5 33 1 0 0 0 0
6 19 1 0 0 0 0
6 34 1 0 0 0 0
7 18 2 0 0 0 0
8 21 1 0 0 0 0
8 35 1 0 0 0 0
9 22 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 32 1 0 0 0 0
21 22 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,4aS,10bS)-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
4.2 InChl
InChI=1S/C13H14O9/c14-2-5-8(17)10(19)12-11(21-5)6-3(13(20)22-12)1-4(15)7(16)9(6)18/h1,5,8,10-12,14-19H,2H2/t5-,8+,10+,11+,12+/m1/s1
4.3 InChlKey
GDYGAIKPBLFCKR-VPOXOROISA-N
4.4 Canonical SMILES
C1=C2C(=C(C(=C1O)O)O)[C@H]3[C@H]([C@H]([C@H]([C@H](O3)CO)O)O)OC2=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
