3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-1.3216 -0.3614 0.7698 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1896 -2.8377 0.4884 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0795 1.9990 0.4473 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1450 -0.5179 -0.3656 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9416 -0.2532 1.3261 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1314 4.2884 0.4039 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0778 -1.6660 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0114 -0.3939 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7171 -1.5874 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1324 0.7542 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7667 0.7694 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8056 -0.4713 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7261 -0.2919 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2152 -0.3625 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6562 -0.3051 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3827 -3.0523 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8278 2.0216 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9934 -1.0001 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0257 1.1444 -1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2055 -3.7172 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1679 3.1757 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7255 3.2212 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5139 -0.5561 -1.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3342 -0.8439 -1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0796 -1.2835 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0211 0.5110 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3424 -3.5105 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8906 2.0308 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7309 -1.0553 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4550 -0.4783 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7687 -2.0217 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7767 1.1745 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4005 1.7303 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1231 1.6431 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9385 -4.7615 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6838 4.1227 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6048 -0.5152 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1015 0.2993 -2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1736 -1.4889 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 22 1 0 0 0 0
4 12 1 0 0 0 0
4 23 1 0 0 0 0
5 15 2 0 0 0 0
6 22 2 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
7 16 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
16 20 2 0 0 0 0
16 27 1 0 0 0 0
17 21 2 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methoxy-9-(3-methyl-2-oxobutoxy)furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C17H16O6/c1-9(2)12(18)8-22-17-15-11(6-7-21-15)14(20-3)10-4-5-13(19)23-16(10)17/h4-7,9H,8H2,1-3H3
4.3 InChlKey
GYJATVZZLSOXTA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(=O)COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2
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 |
| 杭白芷 |
Taiwan Angelica Equivalent plant: Angelica dahuric |
Angelica taiwaniana |
| 土荆皮 |
Pseudolaricis Cortex |
- |
| 紫草 |
Arnebia Root Gromwell Root |
Radix Arnebiae seu Lithospermi |
7. 相关靶点
8. 相关疾病
