3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
2.3917 -1.3236 0.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3993 -1.2545 0.2453 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 2.7871 -0.2109 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3617 2.7910 -0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6497 -2.5195 -0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3307 -0.2303 0.5615 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6886 1.0646 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2634 0.6693 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1721 -0.7037 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1280 1.4478 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1137 0.8041 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6054 -0.5609 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0434 -1.3592 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2001 -0.5868 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3584 1.5776 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4788 -1.3656 -1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5686 -0.5228 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6147 0.8066 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7965 -0.1609 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8065 -1.3604 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5019 -0.1477 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9664 1.2949 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9363 1.9126 0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0956 -2.4349 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1171 -2.3763 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7878 -0.8853 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4411 -1.4677 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5488 1.3481 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7189 -0.4063 -0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8746 0.4230 1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2013 3.0285 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6895 -0.8157 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9780 -1.6761 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4642 -3.0429 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 10 1 0 0 0 0
3 31 1 0 0 0 0
4 15 2 0 0 0 0
5 20 1 0 0 0 0
5 34 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 19 2 0 0 0 0
13 14 2 0 0 0 0
13 24 1 0 0 0 0
15 18 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-7-(hydroxymethyl)-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-5-one
4.2 InChl
InChI=1S/C15H14O5/c1-7(2)11-4-9-12(20-11)5-13-14(15(9)18)10(17)3-8(6-16)19-13/h3,5,11,16,18H,1,4,6H2,2H3
4.3 InChlKey
MCXUZKYSWNSOMA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)C1CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)CO
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 |
| 牛大力 |
Millettiae Speciosae Radix |
- |
| 蛇床子 |
Common Cnidium Fruit |
Fructus Cnidii |
7. 相关靶点
8. 相关疾病
