3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
1.9870 0.2248 -0.9771 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2309 0.9053 1.5219 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8595 1.9328 2.2490 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6031 2.7509 -2.2049 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8191 0.2344 2.0086 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5753 -2.8056 -1.6293 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2248 0.8470 0.0693 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0122 1.9832 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0753 1.3515 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2476 1.3580 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2961 1.4321 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8824 0.2872 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4248 1.8264 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2043 -0.2377 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0912 1.8136 -1.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6937 1.8337 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4520 2.2884 -1.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2795 2.2820 -2.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1195 -0.2372 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4681 0.5529 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7815 -1.2682 -1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7925 -0.3264 1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6141 -1.5808 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0173 -1.7925 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6821 -1.2814 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7706 -2.8403 0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3663 -0.0709 2.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9932 -2.7793 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6600 -2.8560 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9470 -2.7875 -1.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7513 -3.0405 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0123 0.0485 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4373 2.4397 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2766 2.7616 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8099 1.8332 -2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3428 2.6674 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4536 2.0900 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2847 2.6436 -3.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8221 0.3333 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2601 -1.6661 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2910 -1.4315 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2673 -1.7377 1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6446 -1.7006 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4538 -3.6961 0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1469 -3.0422 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3416 0.9842 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2102 0.3232 3.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5214 0.6068 2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 -1.0114 3.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6044 -2.6612 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3779 2.3635 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6489 -0.2645 2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9815 -3.0351 -2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2726 -1.9253 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6511 -2.6858 -2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3615 -3.6974 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1468 -2.6231 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8002 -2.5220 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5326 -4.1027 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 46 1 0 0 0 0
3 11 2 0 0 0 0
4 17 1 0 0 0 0
4 51 1 0 0 0 0
5 19 1 0 0 0 0
5 52 1 0 0 0 0
6 24 1 0 0 0 0
6 53 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 21 2 0 0 0 0
15 18 2 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
18 38 1 0 0 0 0
19 25 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 27 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
25 43 1 0 0 0 0
26 28 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
28 29 2 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-17-19(27)10-9-18(25(17)30)22-13-21(29)24-20(28)11-16(26)12-23(24)31-22/h5,7,9-12,22,26-28,30H,4,6,8,13H2,1-3H3/b15-7+/t22-/m0/s1
4.3 InChlKey
QNPMSYLDWCXEOI-CEMXSPGASA-N
4.4 Canonical SMILES
CC(=CCCC(=CCC1=C(C=CC(=C1O)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC1=C(C=CC(=C1O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O)/C)C
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 |
| 桑白皮 |
Cortex Mori |
- |
| 桑枝 |
Mulberry Twig |
Ramulus Mori |
| 月季花 |
Chinese rose flower |
Flos Rosae chinensis |
7. 相关靶点
8. 相关疾病
