3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 35 0 0 0 0 0 0 0999 V2000
-0.5720 2.2021 0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6650 -1.4319 -0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1943 0.9189 -0.0354 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0078 -2.4413 0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4997 -1.7382 0.0782 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7210 -0.5214 -0.0499 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2302 -0.1424 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5394 1.2285 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5498 -0.6511 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2463 -1.1051 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8524 0.6917 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1855 -0.5554 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1964 0.5373 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8689 1.6594 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6420 0.2597 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7026 -0.4306 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7406 1.7988 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3505 0.1453 1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3091 0.1104 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7203 -0.1170 1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6790 -0.1520 -1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3845 -0.2657 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1197 2.7145 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3374 -0.5672 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3138 -0.5746 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3843 2.6699 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8468 0.2577 2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7730 0.1955 -2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0545 -2.6167 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2586 -0.2035 2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1909 -0.2669 -2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0462 -0.5672 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 9 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
4 10 1 0 0 0 0
4 29 1 0 0 0 0
5 12 2 0 0 0 0
6 22 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 23 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
19 21 2 0 0 0 0
19 28 1 0 0 0 0
20 22 2 0 0 0 0
20 30 1 0 0 0 0
21 22 1 0 0 0 0
21 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-hydroxy-7-(4-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
4.2 InChl
InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2
4.3 InChlKey
NUGRQNBDTZWXTP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 德国鸢尾 |
German Iris |
Iris germanica |
| 红车轴草 |
Red Clover |
Trifolium pratense |
| 胡芦巴 |
Trigonellae Semen |
- |
| 射干 |
Blackberrylily Rhizome |
Rhizoma Belamcandae |
| 鸢尾 |
Roof Iris |
Iris tectorum |
7. 相关靶点
8. 相关疾病
