3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
-2.7121 -1.2771 2.2291 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2595 -2.9763 0.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5893 0.4522 -2.2375 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0336 2.3976 0.8856 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3002 -1.8912 -1.2290 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5515 0.3740 -0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2410 -0.7311 0.9912 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7379 -0.6495 1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8271 0.6496 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6841 -1.6644 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5916 1.0642 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4443 -1.2848 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9248 0.1106 -1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0400 -0.1131 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1431 -1.1895 2.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1419 2.4522 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4191 0.0139 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1268 -1.3558 2.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1803 -1.0074 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0459 1.1560 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2038 3.3748 -0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4338 1.2768 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5683 -0.8866 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4808 -3.3619 -1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1949 0.2555 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6756 4.4744 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2126 3.4851 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5820 -3.0239 -1.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3015 -0.1242 0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5977 1.3581 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7598 -1.9768 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5508 0.2580 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3949 -2.2476 2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9494 -1.1270 2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4963 -0.6232 3.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3614 2.8327 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1077 2.4506 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4027 -1.7970 3.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5397 -2.0230 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6144 -0.3770 2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6405 -1.8725 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4590 1.9567 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9547 3.1418 -2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1163 -3.6273 -1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7526 -2.6001 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9204 -4.2602 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0078 5.1081 -1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8956 4.7603 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8426 3.1852 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2446 3.8449 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7096 4.2984 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0624 -3.5496 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9110 -2.7548 -2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3203 -3.7220 -2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3630 0.0409 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1330 -1.1982 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0352 0.4092 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 24 1 0 0 0 0
3 13 2 0 0 0 0
4 22 1 0 0 0 0
4 27 1 0 0 0 0
5 23 1 0 0 0 0
5 28 1 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
9 30 1 0 0 0 0
10 12 2 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 21 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 23 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 26 2 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
23 25 2 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
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,5-dimethoxy-2-prop-2-enyl-4-[(E)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexa-2,5-dien-1-one
4.2 InChl
InChI=1S/C23H28O6/c1-8-9-17-14-23(29-7,21(27-5)13-18(17)24)15(2)10-16-11-19(25-3)22(28-6)20(12-16)26-4/h8,10-14H,1,9H2,2-7H3/b15-10+
4.3 InChlKey
LNCSXXRCEFAYFK-XNTDXEJSSA-N
4.4 Canonical SMILES
CC(=CC1=CC(=C(C(=C1)OC)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)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 |
| 山菊 |
Hance Pepper |
Piper hancei |
| 山药 |
Common Yam Rhizome |
Rhizoma Dioscoreae |
7. 相关靶点
8. 相关疾病
