3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
0.8090 0.8604 0.1105 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6758 4.8129 -0.3756 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4735 -2.1857 -1.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8307 -2.6518 1.4546 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5898 0.3002 0.2441 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8408 -2.4393 -0.1555 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1269 1.2611 -0.2966 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4815 2.6409 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1164 0.2146 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4325 3.6224 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1704 1.7977 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8492 -0.5163 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0530 3.1059 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2963 -0.0186 1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7621 -1.4803 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2090 -0.9828 1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4947 1.2392 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9419 -1.7135 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7442 -0.0635 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0804 -0.6830 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2194 0.1056 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2065 -2.0575 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4847 -0.4803 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4718 -2.6435 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6110 -1.8549 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2297 -1.8858 -2.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3738 1.6959 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1287 1.2981 -1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4605 2.9626 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4902 2.6711 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6696 -0.2935 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7347 3.8180 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7266 0.5316 2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3374 -1.1562 3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2914 1.9409 -0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9366 -0.7644 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0933 1.1644 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3299 -2.6876 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5557 -3.7155 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8213 -2.6748 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8788 -2.5395 -3.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5099 -0.8555 -2.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1987 -2.1185 -2.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7330 -3.3947 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3599 2.1618 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8918 2.1603 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8372 1.8920 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 10 2 0 0 0 0
3 15 1 0 0 0 0
3 26 1 0 0 0 0
4 18 1 0 0 0 0
4 40 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 25 1 0 0 0 0
6 44 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
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
14 33 1 0 0 0 0
15 18 2 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 39 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-hydroxy-3-methoxyphenyl)-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2,3-dihydropyran-4-one
4.2 InChl
InChI=1S/C21H20O6/c1-25-20-9-13(4-7-17(20)23)3-6-16-11-15(22)12-19(27-16)14-5-8-18(24)21(10-14)26-2/h3-11,19,23-24H,12H2,1-2H3/b6-3+
4.3 InChlKey
IZLBLUIBVMGMIY-ZZXKWVIFSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC2=CC(=O)CC(O2)C3=CC(=C(C=C3)O)OC)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C2=CC(=O)CC(O2)C3=CC(=C(C=C3)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 |
| 郁金 |
Tuber - root of Common Turmeric |
Radix Curcumae |
7. 相关靶点
8. 相关疾病
