3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-1.3708 1.3976 -0.1726 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6197 -2.6533 0.4304 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0919 1.8388 -0.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0178 0.8338 -0.3629 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2553 -0.7597 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7380 -0.6049 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3555 0.5718 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5911 0.7783 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5400 -1.4632 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8921 -1.3369 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2385 -0.7673 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0137 -1.1680 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7182 1.6008 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9913 1.0384 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1385 -0.3431 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9566 -1.0552 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7635 0.0473 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2322 -0.5150 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0391 0.5878 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7734 0.3067 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5108 1.6654 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5744 1.1447 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5744 0.4424 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8903 -2.3105 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1505 -2.2394 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6070 2.6779 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1264 -0.7897 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5459 -1.6939 -1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2003 0.2731 2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7995 -0.7375 -2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3986 1.2175 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8873 1.2843 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5121 1.9971 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6204 1.1086 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8986 2.5654 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 9 2 0 0 0 0
3 14 1 0 0 0 0
3 32 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 2 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 13 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 15 2 0 0 0 0
12 25 1 0 0 0 0
13 14 2 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3E)-7-hydroxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one
4.2 InChl
InChI=1S/C17H14O4/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-9-13(18)4-7-15(16)17(12)19/h2-9,18H,10H2,1H3/b12-8+
4.3 InChlKey
DLQSYZMPSWHYMW-XYOKQWHBSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=C2COC3=C(C2=O)C=CC(=C3)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)/C=C/2\COC3=C(C2=O)C=CC(=C3)O
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 |
| 苏木 |
Sappan Caesalpinia |
Caesalpinia sappan |
7. 相关靶点
8. 相关疾病
