3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
4.4114 0.5201 -0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8353 -1.8261 -1.9812 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6016 1.2572 1.9836 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0989 -1.1438 -0.0228 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3233 -0.6795 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0904 0.0061 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2271 -1.1158 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7929 0.0956 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4333 -2.0204 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5962 0.5793 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4502 0.4372 -1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1993 0.5472 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6341 -0.6640 -1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0953 0.1104 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5037 1.6321 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3576 1.4902 -1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8843 2.0876 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2743 -3.0607 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5686 1.7473 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2480 -1.7761 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1674 0.4308 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9820 -1.7971 2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3129 0.2627 1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0433 -0.0201 -2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2836 -0.9904 -1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9113 2.1001 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6534 1.8456 -2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5900 2.9080 -0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4778 -3.6458 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7721 -3.3441 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6204 2.0416 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9679 2.5413 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3123 1.6462 -1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 7 2 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
9 18 2 0 0 0 0
9 22 1 0 0 0 0
10 15 1 0 0 0 0
10 23 1 0 0 0 0
11 16 2 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
15 17 2 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methoxy-5-[(1S)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione
4.2 InChl
InChI=1S/C16H14O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-10,12H,1H2,2H3/t12-/m0/s1
4.3 InChlKey
RGSUZUQISVAJJF-LBPRGKRZSA-N
4.4 Canonical SMILES
COC1=CC(=O)C(=CC1=O)C(C=C)C2=CC=CC=C2
4.5 lsomeric SMILES
COC1=CC(=O)C(=CC1=O)[C@@H](C=C)C2=CC=CC=C2
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 |
| 甘葛藤根 |
Thomson Kudzuvine Root |
Pueraria thomsonii |
| 葛根 |
root of lobed kudzuvine |
Radix Puerariae |
| 降真香 |
Odorate Rosewood Equivalent plant: Dalbergia sisso |
Dalbergia odorifera |
| 委陵菜 |
Chinese Cinquefoil |
Herba Potentillae Chinensis |
7. 相关靶点
8. 相关疾病
