3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-4.1097 0.1612 1.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3021 -0.3273 1.1968 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8162 -1.0442 -0.2165 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9795 -1.3689 -0.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8912 -1.3164 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5338 -0.0319 0.1781 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3785 -1.2340 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0348 -0.1507 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5674 -1.6447 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8009 -0.6201 -1.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0736 -1.5709 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9242 0.6648 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5216 0.1800 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0011 1.2285 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7843 -0.1464 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5531 -0.6855 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4015 0.3984 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5789 1.8709 -1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7132 1.5590 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9539 2.0857 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3101 1.7220 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2823 0.8653 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0769 -0.5949 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1679 -2.1639 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2757 -1.5514 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1758 0.8267 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4232 -0.9923 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0307 -2.0580 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8865 -1.3233 -2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7547 -0.3188 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3553 0.2869 -1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3365 -1.7174 -0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2973 -2.3872 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4924 0.9995 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4490 -1.7651 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9032 1.2519 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6189 -0.4870 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8394 0.2374 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9931 1.7638 -2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0094 2.7703 -0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5073 2.0434 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9025 2.2316 1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0883 3.1644 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4831 2.7921 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2619 1.2261 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 34 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 15 1 0 0 0 0
3 23 1 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 12 2 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 16 2 0 0 0 0
13 19 1 0 0 0 0
14 15 2 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
4.2 InChl
InChI=1S/C19H22O4/c1-13(2)10-16(20)11-14(3)8-9-22-17-6-4-15-5-7-19(21)23-18(15)12-17/h4-8,10,12,16,20H,9,11H2,1-3H3/b14-8+
4.3 InChlKey
VNADFOGBKXRWGC-RIYZIHGNSA-N
4.4 Canonical SMILES
CC(=CC(CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)O)C
4.5 lsomeric SMILES
CC(=CC(C/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)O)C
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 |
| 羌活 |
Root and rhizome of Incised Notoptergium |
Radix et Rhizoma Notopterygii |
7. 相关靶点
8. 相关疾病
