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
2.0012 0.5063 -0.4858 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9873 -1.5951 -0.4845 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6939 -1.1315 0.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2578 1.6913 0.6992 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2456 -2.6595 0.8478 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4681 3.2022 -0.4238 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8960 -0.1766 1.8508 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8101 -0.2430 -2.9960 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9291 0.5296 -1.6091 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4288 -0.5701 0.6082 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3511 0.8346 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3087 -1.4623 0.0732 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9330 1.3979 0.1289 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9518 -0.7637 0.1602 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8023 2.7500 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2991 -1.1306 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9699 -0.8797 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9257 -0.9136 -1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2819 -0.4066 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9123 -0.1882 -0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2379 -0.4403 -1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2963 0.3104 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1997 0.2928 1.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9100 0.5408 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7617 0.5050 3.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4021 -0.5327 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6658 0.8012 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5233 -1.7635 -0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6474 1.5284 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6729 -0.6349 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0171 2.6731 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4680 3.4976 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3825 -0.5356 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9821 1.7329 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0574 -2.4131 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8856 2.5267 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4927 -1.0644 1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3915 -1.1125 -2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9292 0.9079 0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7166 0.0862 -2.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7916 0.8757 3.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1563 1.2346 3.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7580 -0.4361 3.7765 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 33 1 0 0 0 0
4 11 1 0 0 0 0
4 34 1 0 0 0 0
5 12 1 0 0 0 0
5 35 1 0 0 0 0
6 15 1 0 0 0 0
6 36 1 0 0 0 0
7 19 1 0 0 0 0
7 23 1 0 0 0 0
8 21 1 0 0 0 0
8 40 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 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 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 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 39 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C16H18O9/c1-6-2-8(18)12-9(19)3-7(4-10(12)23-6)24-16-15(22)14(21)13(20)11(5-17)25-16/h2-4,11,13-17,19-22H,5H2,1H3/t11-,13-,14+,15-,16-/m1/s1
4.3 InChlKey
BYYDEEAJCDGLER-YMILTQATSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(C=C(C=C2O1)OC3C(C(C(C(O3)CO)O)O)O)O
4.5 lsomeric SMILES
CC1=CC(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 鸡子木 |
Racemose Adina |
Sinoadina racemosa [Syn. Adina racemosa ] |
| 省沽油 |
Bumalda Bladdernut |
Staphylea bumalda |
| 斯塔为翠雀花 |
Stavisacre |
Delphinium staphisagria |
7. 相关靶点
8. 相关疾病
