3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-1.2720 -1.8434 -1.5905 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7893 -2.9048 1.0319 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9965 1.8835 0.9561 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9962 0.5267 1.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3083 -0.0024 0.2280 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4384 -0.9723 -0.4679 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0559 -0.5896 0.0798 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8312 0.0541 -1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1096 0.2738 -0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2632 -1.6866 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2214 0.3713 1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3073 0.0067 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2599 0.7800 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4106 -1.2082 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9686 0.0761 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8835 2.0320 -1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9000 1.0538 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0727 -1.0935 -1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5214 -2.1699 -2.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2516 0.9645 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0008 -0.1123 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4397 -1.1593 -0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4196 3.2470 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5631 -2.8594 2.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2984 1.2639 0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2342 4.0685 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4448 -1.5017 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5509 1.1012 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6920 -0.4433 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6290 0.7956 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7283 0.4768 1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9463 0.0426 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5157 1.3770 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0003 -1.7396 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6149 2.1595 -2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9773 1.9490 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3261 1.9123 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6057 -1.9075 -1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2053 -2.6831 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0100 -1.3141 -2.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3124 -2.8800 -2.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0333 -2.0061 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3577 3.4800 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9069 -2.0356 2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4947 -2.8353 2.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0491 -3.7859 2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6422 1.1060 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9956 1.9434 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8371 4.9390 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3022 3.8891 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 15 2 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 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 13 2 0 0 0 0
9 30 1 0 0 0 0
10 14 2 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
16 23 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 22 2 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 21 2 0 0 0 0
21 22 1 0 0 0 0
22 42 1 0 0 0 0
23 26 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one
4.2 InChl
InChI=1S/C21H24O5/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/h5,7-8,10-12,14H,1,6,9,13H2,2-4H3
4.3 InChlKey
SMOHLDSEWHACKE-UHFFFAOYSA-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
-
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
7. 相关靶点
8. 相关疾病
