3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
-3.9164 2.1994 -0.1095 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7679 -1.9431 0.9572 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5817 -2.2759 -0.2075 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2898 1.1016 0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8491 0.1206 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1297 -0.3905 1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7222 -0.6901 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8151 1.3969 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5389 -0.2156 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9975 -1.1007 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6318 1.8714 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4937 1.0653 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2459 -0.7783 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6619 -1.0397 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0626 -1.5340 -1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9431 0.4177 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0001 -0.3595 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1312 -1.0802 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4871 -0.5063 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0888 3.0528 1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6792 0.8171 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5438 -1.3019 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9631 1.3599 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8276 -0.7590 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0373 0.5719 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8998 -1.0998 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6413 0.4189 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5500 -1.9864 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5925 2.8648 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3910 1.4628 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5043 -2.3780 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9724 -1.9307 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3460 -0.8773 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6204 0.6696 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8076 1.2909 -0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0196 0.2248 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0176 0.7173 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8837 -2.3402 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0883 -2.1658 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4629 3.9429 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8373 2.5485 1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1362 3.3641 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8785 1.4608 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3962 -2.3399 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1216 2.3958 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6561 -1.3833 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9093 0.4173 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 7 1 0 0 0 0
2 38 1 0 0 0 0
3 14 2 0 0 0 0
4 25 1 0 0 0 0
4 47 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 2 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 13 2 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C21H22O4/c1-14(2)4-10-18-20(25-3)13-11-17(21(18)24)19(23)12-7-15-5-8-16(22)9-6-15/h4-9,11-13,22,24H,10H2,1-3H3/b12-7+
4.3 InChlKey
XDKYBPGIBVMHHB-KPKJPENVSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)OC)C
4.5 lsomeric SMILES
CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)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 |
| 滨海当归 |
Seashore Angelica |
Angelica keiskei |
| 圆当归 |
Angelica |
Angelica archangelica |
7. 相关靶点
8. 相关疾病
