3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
3.4768 0.5145 -0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7266 2.7746 -0.1677 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8141 1.2314 -0.6755 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4886 -0.5778 0.0402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6972 0.3750 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4224 -0.7903 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0692 0.4426 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0266 -0.8204 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0313 1.6029 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3609 1.6419 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1523 0.3177 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2235 -2.0018 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8370 -0.8444 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0259 -1.3678 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5563 -1.9253 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2641 -0.6316 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7132 -2.5296 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8032 -0.7632 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0875 3.3518 1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4740 -1.7855 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8868 2.5923 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7239 -2.9643 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2945 -1.3057 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1609 -2.8251 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6934 -2.2267 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1283 -2.9111 1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8495 -3.3504 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1635 -0.4589 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3927 0.0913 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5011 -1.4972 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6911 4.2425 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1913 3.6508 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6797 2.6523 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 11 2 0 0 0 0
4 16 2 0 0 0 0
5 8 1 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 10 2 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
12 15 2 0 0 0 0
12 22 1 0 0 0 0
13 14 2 0 0 0 0
13 23 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-6-(3-methylbut-2-enoyl)chromen-2-one
4.2 InChl
InChI=1S/C15H14O4/c1-9(2)6-12(16)11-7-10-4-5-15(17)19-13(10)8-14(11)18-3/h4-8H,1-3H3
4.3 InChlKey
XJDSLGAFRQCARR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CC(=O)C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C
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 |
| 盐角草 |
White Chinaure |
Boenninghausenia albiflora |
7. 相关靶点
8. 相关疾病
