3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
-1.6362 -0.2627 2.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3849 -2.6701 0.6956 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8749 -0.7323 -1.8276 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2215 -1.5440 -0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1742 1.0585 -0.4558 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6105 -0.2361 0.7095 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1897 0.0121 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4938 0.8988 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0994 -1.5798 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5556 0.7759 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1531 -1.7394 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9347 -0.5731 -1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8694 0.1229 1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0106 0.1532 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3982 1.9358 -0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2575 0.3640 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9531 -0.4640 2.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5434 2.1718 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0883 -0.7142 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7245 1.6680 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8387 -3.4052 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4086 -0.4847 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0449 1.8976 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8869 0.8212 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8292 2.1188 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2461 -2.0152 -1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5839 2.4220 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2340 1.8914 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4958 -2.7159 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7486 0.0265 2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5760 -0.5974 -1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0259 0.0455 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3521 1.1405 -1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7879 2.8485 -1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7422 1.8003 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3889 -1.4222 2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6295 0.3635 2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8832 -0.4927 3.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3098 2.4175 0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7211 -1.7346 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0778 2.5149 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1263 -4.1237 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6042 -3.9850 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2848 -2.7764 -1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3471 2.9373 0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6145 2.3082 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1199 1.8862 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5920 -1.2284 -2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2531 -2.3623 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9427 -2.8561 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6334 2.4240 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0227 2.9647 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5419 2.9179 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 17 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 12 2 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 24 1 0 0 0 0
5 27 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 13 2 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
8 28 1 0 0 0 0
9 11 2 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 19 2 0 0 0 0
16 20 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 25 2 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 23 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(E)-1-(3,4-dimethoxyphenyl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one
4.2 InChl
InChI=1S/C22H26O5/c1-7-8-17-14-22(27-6,21(26-5)13-18(17)23)15(2)11-16-9-10-19(24-3)20(12-16)25-4/h7,9-14H,1,8H2,2-6H3/b15-11+
4.3 InChlKey
VKYZYTYFGUQBLS-RVDMUPIBSA-N
4.4 Canonical SMILES
CC(=CC1=CC(=C(C=C1)OC)OC)C2(C=C(C(=O)C=C2OC)CC=C)OC
4.5 lsomeric SMILES
C/C(=C\C1=CC(=C(C=C1)OC)OC)/C2(C=C(C(=O)C=C2OC)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 |
| 海风藤 |
stem of Kadsura Pepper |
Caulis Piperis Kadsurae；Caulis Piperis futokadsura |
| 金丝带 |
Green Alectoria Filament |
Alectoria vivens |
| 山菊 |
Hance Pepper |
Piper hancei |
| 石楠藤 |
- |
Piper wallichii [Syn. Piper wallichii var. hupehen |
| 樟叶胡椒 |
Camphortreeleaf Pepper |
Piper polysyphorum |
7. 相关靶点
8. 相关疾病
