3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
2.5109 0.5577 -0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6067 -1.5834 -0.7255 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2240 -0.9551 0.3697 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6171 1.8079 0.9641 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8220 -2.6309 0.6900 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8393 3.2158 -0.3213 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5335 -0.5177 1.4327 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5077 -0.0106 2.4657 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1274 1.6963 -0.5592 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9114 -0.4778 0.6693 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8029 0.9592 0.1591 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8761 -1.3821 0.0007 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3534 1.4473 0.2148 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4828 -0.7542 0.0375 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2012 2.8360 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3013 -1.1827 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4609 -1.0512 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2664 -0.9056 -2.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7883 -0.6412 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3709 -0.3604 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5996 -0.4950 -2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7619 0.0633 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4650 0.1788 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8660 -0.1145 1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8600 0.6120 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9416 -0.3116 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8158 -0.5131 1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1861 1.0159 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1696 -1.6037 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9920 1.4928 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1276 -0.7103 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4862 2.8291 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8034 3.5783 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3338 -0.9523 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2766 1.7755 1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5627 -2.4563 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7647 4.0992 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0443 -1.2781 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3266 -1.0067 -2.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0219 -0.2839 -3.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1991 0.2747 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3876 0.1074 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5400 -1.3041 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7030 -0.4219 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 34 1 0 0 0 0
4 11 1 0 0 0 0
4 35 1 0 0 0 0
5 12 1 0 0 0 0
5 36 1 0 0 0 0
6 15 1 0 0 0 0
6 37 1 0 0 0 0
7 19 1 0 0 0 0
7 24 1 0 0 0 0
8 24 2 0 0 0 0
9 25 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 21 2 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-acetyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
4.2 InChl
InChI=1S/C17H18O9/c1-7(19)10-4-8-2-3-9(5-11(8)25-16(10)23)24-17-15(22)14(21)13(20)12(6-18)26-17/h2-5,12-15,17-18,20-22H,6H2,1H3/t12-,13-,14+,15-,17-/m1/s1
4.3 InChlKey
KYVGMGQCZKBVDT-OWVAZHOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC1=O
4.5 lsomeric SMILES
CC(=O)C1=CC2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC1=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
