3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
1.9603 -0.8461 -0.5519 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6713 1.9817 1.4006 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5065 1.8373 2.1596 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1185 0.9394 -0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4301 -2.0293 -2.5479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3942 1.4518 -0.6225 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8072 -2.5063 0.8403 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9324 -2.4334 0.7789 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0771 -0.1934 -0.0459 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5430 0.8867 1.1201 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9616 1.4215 0.9060 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0334 0.1618 -0.1351 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8798 0.3458 0.3261 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2394 -0.3128 -0.8972 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3033 -0.5129 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0874 -1.4639 -1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4957 0.1663 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3440 -1.8238 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7195 -0.4639 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5701 -2.4528 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7627 -1.7752 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9598 0.2765 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5612 2.1511 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7948 1.6543 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3236 3.5395 -1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5286 0.2271 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9540 2.3099 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9279 0.8664 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0976 -0.4024 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1060 0.4129 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2070 -2.2526 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0779 -1.1253 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6711 2.5724 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9012 2.5007 2.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9364 1.5979 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5948 -3.4740 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5505 -2.3233 -2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6884 2.2285 -0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5625 -1.9006 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7491 3.5092 -2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7559 4.1166 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2585 4.0738 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6888 -1.8658 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 33 1 0 0 0 0
3 11 1 0 0 0 0
3 34 1 0 0 0 0
4 13 1 0 0 0 0
4 35 1 0 0 0 0
5 16 1 0 0 0 0
5 37 1 0 0 0 0
6 17 1 0 0 0 0
6 23 1 0 0 0 0
7 18 1 0 0 0 0
7 39 1 0 0 0 0
8 21 1 0 0 0 0
8 43 1 0 0 0 0
9 22 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
13 14 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 17 1 0 0 0 0
15 18 2 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
20 36 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 38 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
4.2 InChl
InChI=1S/C16H18O9/c1-5-2-6(18)10-7(19)3-8(20)11(15(10)24-5)16-14(23)13(22)12(21)9(4-17)25-16/h2-3,9,12-14,16-17,19-23H,4H2,1H3/t9-,12-,13+,14-,16+/m1/s1
4.3 InChlKey
UDTUCCXZNVRBEJ-PBVFJORSSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)C3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)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
