3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 0 0 0 0 0 0999 V2000
0.3924 2.1861 1.0532 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5726 -2.4690 1.3582 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1960 3.8531 -1.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6006 -4.1986 -0.6841 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5851 1.9755 -0.8565 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9149 1.0445 0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6062 -0.2631 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3983 -1.5848 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6913 0.8369 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0092 -2.1727 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1992 -2.4489 -1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4542 1.0036 0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1056 1.6600 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6090 2.0202 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2604 2.6764 -1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0121 2.8566 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8103 -2.9893 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2758 -1.9874 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6864 -1.4858 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5383 -2.3914 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5897 -0.1732 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8408 -1.9642 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6769 0.6842 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8460 0.2173 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9278 -1.1068 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0568 1.2893 2.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0923 2.9314 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4608 -0.4106 1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6504 0.0549 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5747 -1.4464 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1212 -2.3317 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7398 -3.1783 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1228 -1.5248 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1981 0.3287 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0748 1.5259 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5867 3.3205 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0254 -0.9473 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 -3.4524 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7043 0.2208 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9194 -2.9926 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8324 -1.4834 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6398 4.3277 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7304 1.4051 2.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0009 0.2529 1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9459 1.5605 2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6323 0.5500 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2799 3.9313 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6009 2.8404 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0153 2.8048 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 26 1 0 0 0 0
2 10 2 0 0 0 0
3 16 1 0 0 0 0
3 42 1 0 0 0 0
4 17 2 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
11 17 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
17 18 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 25 2 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 41 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione
4.2 InChl
InChI=1S/C21H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-12,24-25H,4,8,13H2,1-2H3/b7-3+
4.3 InChlKey
MUYJSOCNDLUHPJ-XVNBXDOJSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CCC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)CCC(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
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 |
| 姜黄 |
rhizome of Common Turmeric |
Rhizoma Curcumae longae |
7. 相关靶点
8. 相关疾病
