3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 0 0 0 0 0 0999 V2000
2.2760 0.1854 1.2132 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3019 0.5964 -0.1327 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7791 -1.4913 -0.8895 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0765 0.9644 0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5515 -1.3913 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9796 -0.0740 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5203 2.3952 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4992 -2.5310 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2458 0.7135 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7752 -1.6561 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6737 -0.6036 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0215 2.9993 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2045 -2.9168 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9670 3.9459 -0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5295 -2.9483 -0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0572 -0.8797 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4242 4.5093 -1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6551 4.5381 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1666 -3.3445 -1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5076 -2.5579 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0924 -0.0279 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4538 -0.4252 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3429 2.9880 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2374 2.4636 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1704 -2.3296 1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9343 -3.4131 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9146 1.5560 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1058 -2.6848 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5439 2.6359 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5453 -3.2175 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2419 -1.8609 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5212 1.0896 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9085 4.0359 -2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2242 5.5845 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4987 4.3458 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1388 4.3599 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6730 4.1431 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7212 5.6270 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4166 -3.6357 -2.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7418 -2.5106 -2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8387 -4.1958 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0863 -1.9797 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9810 -3.4536 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2973 -1.9293 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9807 0.9540 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2247 0.3828 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 32 1 0 0 0 0
2 22 1 0 0 0 0
2 46 1 0 0 0 0
3 22 2 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 2 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 2 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 21 2 0 0 0 0
16 31 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
4.2 InChl
InChI=1S/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21)/b10-7+
4.3 InChlKey
KABCFARPAMSXCC-JXMROGBWSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C=CC(=O)O)C
4.5 lsomeric SMILES
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)/C=C/C(=O)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 |
| 苦参 |
root of Lightyellow sophora |
Radix Sophorae flavescentis |
| 茵陈 |
Virgate Wormwood Herb |
Herba Artemisiae Scopariae |
| 茵陈蒿 |
Capillary Wormwood Equivalent plant: Artemisia sco |
Artemisia capillaris |
7. 相关靶点
8. 相关疾病
