3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-1.3728 -0.3647 2.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0929 -2.6976 0.5427 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6930 -0.7464 -1.8094 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5683 -1.1628 -0.5168 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3166 1.1259 -0.6141 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3825 -0.2738 0.6718 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0204 0.0327 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3061 0.8551 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8473 -1.6076 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3836 0.7393 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9156 -1.7600 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0957 0.1356 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7392 -0.5959 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1597 0.2449 -1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2664 1.8934 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4667 0.4329 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3161 -0.6141 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6717 -0.6234 2.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8927 1.7658 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5965 -0.2850 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0239 1.0219 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3945 2.0572 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1945 2.0718 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5535 -3.3687 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6550 -0.2619 -0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6869 1.9854 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0638 1.8373 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2402 -2.7301 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0036 -0.0119 2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3975 -0.4965 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1905 0.1827 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2173 1.2354 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6810 2.8224 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6315 1.7941 -1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9953 -1.6499 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5748 -0.6987 3.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3753 0.1945 2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0890 -1.5793 2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2197 2.5761 0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1426 2.2640 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5352 3.1000 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0337 -2.6941 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3159 -3.9451 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1874 -4.0853 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9545 -0.4043 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5039 -0.5120 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4592 2.1217 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9959 1.7895 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 24 1 0 0 0 0
3 13 2 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 21 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 12 2 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
8 27 1 0 0 0 0
9 11 2 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 22 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 20 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 23 2 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
21 23 1 0 0 0 0
22 26 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(E)-1-(1,3-benzodioxol-5-yl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one
4.2 InChl
InChI=1S/C21H22O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-12H,1,6,13H2,2-4H3/b14-9+
4.3 InChlKey
AOZTYYBGNNXAOI-NTEUORMPSA-N
4.4 Canonical SMILES
CC(=CC1=CC2=C(C=C1)OCO2)C3(C=C(C(=O)C=C3OC)CC=C)OC
4.5 lsomeric SMILES
C/C(=C\C1=CC2=C(C=C1)OCO2)/C3(C=C(C(=O)C=C3OC)CC=C)OC
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 |
| 儿茶 |
Cutch, Black Catechu |
Catechu |
| 凤尾草 |
all - grass of Chinese Brake |
Herba Pteridis multifidae |
| 海风藤 |
stem of Kadsura Pepper |
Caulis Piperis Kadsurae；Caulis Piperis futokadsura |
| 山菊 |
Hance Pepper |
Piper hancei |
| 樟叶胡椒 |
Camphortreeleaf Pepper |
Piper polysyphorum |
7. 相关靶点
8. 相关疾病
