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
-2.9626 -0.6911 0.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1272 0.5951 -0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3273 0.9789 -2.3718 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5471 -0.4344 -0.1650 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8698 2.3444 -1.4904 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9008 -2.3271 2.5408 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4928 -0.4627 0.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0436 2.5446 1.2275 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0568 1.1716 0.1928 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9901 -3.0527 -1.6971 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7435 0.8824 -1.0717 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1546 -0.4602 -0.4673 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2232 0.9952 -1.1869 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3643 -0.7447 0.8121 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5359 0.6027 0.1210 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6722 -2.1308 1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4060 0.6948 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0562 0.6847 0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8552 1.7005 1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8281 -0.5775 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7609 0.4084 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2994 1.6274 0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1087 0.2380 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2399 -1.7426 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5854 -1.9167 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5173 -0.9284 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1553 1.7153 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9941 -1.2594 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8538 0.3778 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5969 -0.0066 1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7728 1.3426 0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7311 -2.2352 1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3937 -2.9104 0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9669 0.2607 -2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6981 0.2626 0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1889 2.9100 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6988 1.6141 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6569 -0.1538 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1091 -3.2157 2.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4824 2.5858 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5161 -2.5140 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5663 -1.0630 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6568 1.9331 0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9502 -3.0063 -1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 34 1 0 0 0 0
4 12 1 0 0 0 0
4 35 1 0 0 0 0
5 13 1 0 0 0 0
5 36 1 0 0 0 0
6 16 1 0 0 0 0
6 39 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
8 22 2 0 0 0 0
9 23 1 0 0 0 0
9 43 1 0 0 0 0
10 25 1 0 0 0 0
10 44 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 24 2 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
25 26 2 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]chromen-4-one
4.2 InChl
InChI=1S/C16H18O10/c17-4-11-13(21)14(22)15(23)16(26-11)24-5-7-3-9(20)12-8(19)1-6(18)2-10(12)25-7/h1-3,11,13-19,21-23H,4-5H2/t11-,13-,14+,15-,16-/m1/s1
4.3 InChlKey
HKSWNVKSXBFJGZ-YMILTQATSA-N
4.4 Canonical SMILES
C1=C(C=C2C(=C1O)C(=O)C=C(O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)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
