3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
1.3545 -0.5563 0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3112 1.5295 0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0830 1.1592 0.0444 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7680 -1.6499 -0.5600 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7148 2.6755 -0.8349 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8869 -3.2549 -0.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2954 0.9725 2.3219 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3446 -0.6455 -1.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8917 0.5948 -0.5056 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7567 -0.8330 0.0241 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6903 1.4501 -0.1033 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3808 -1.4106 -0.3159 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3729 0.7369 -0.4078 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1789 -2.7902 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9574 1.0466 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7584 0.7694 1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4378 0.8366 -1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0504 0.2780 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7297 0.3452 -1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5360 0.0658 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8830 -0.4464 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6268 -0.1192 2.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7701 -0.7541 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0211 0.5994 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9186 -0.8359 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7504 1.7139 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2497 -1.5042 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2495 0.6450 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2380 -2.7516 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9145 -3.5110 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8242 0.5865 -0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6280 -1.6592 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6638 2.4624 -1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2426 -2.6044 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8331 1.0664 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6503 0.0724 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0870 0.1923 -2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4262 -0.1270 2.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0936 -1.0781 2.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6826 0.0245 4.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9519 0.1552 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3141 -1.5323 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7361 -1.1274 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 31 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 11 1 0 0 0 0
5 33 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 16 1 0 0 0 0
7 22 1 0 0 0 0
8 21 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
21 23 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
4.2 InChl
InChI=1S/C15H20O8/c1-7(17)8-3-4-9(10(5-8)21-2)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1
4.3 InChlKey
QUOZWMJFTQUXON-UXXRCYHCSA-N
4.4 Canonical SMILES
CC(=O)C1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC
4.5 lsomeric SMILES
CC(=O)C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC
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 |
| 川射干 |
Iridis Tectori Rhizoma |
- |
| 番茄 |
Tomato |
Lycopersicon esculentum |
| 胡黄连 |
Picrorhizae Rhizoma |
- |
| 射干 |
Blackberrylily Rhizome |
Rhizoma Belamcandae |
| 西藏胡黄连 |
Figwortflower Picrorhiza |
Picrorhiza scrophulariiflora |
7. 相关靶点
8. 相关疾病
