3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-3.1870 -1.5144 -0.8929 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4483 -0.2469 -0.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2153 -4.4667 1.2264 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2867 -3.8122 1.3318 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1480 0.9961 2.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4126 3.5367 -0.9357 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5120 -0.3173 -1.6280 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6365 0.3729 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8496 -0.8287 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3781 0.6561 -1.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4392 -1.1510 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8959 -1.7315 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5276 -0.3470 0.4512 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6685 -2.3762 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0377 -0.7745 -2.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1223 -1.7515 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1340 0.4242 -1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1656 0.8575 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0427 -2.7399 0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6626 -2.9410 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3816 -3.2685 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5693 0.6921 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2611 1.4999 1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3278 1.3132 1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7680 1.0282 -1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5489 2.8105 1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2834 2.2685 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7235 1.9836 -1.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4812 2.6036 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7196 3.8372 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6635 3.3868 2.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4669 -0.3317 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0373 1.2185 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5890 1.5880 -2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0925 -0.1077 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2612 -1.3130 -3.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8729 -1.4749 -2.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3780 0.0674 -3.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9325 -1.8372 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5093 -2.0220 -0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3478 1.1504 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3124 1.5375 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7973 0.0111 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4909 -3.6275 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8972 0.7984 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2019 0.5513 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0686 -4.9308 1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8710 2.7482 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8751 2.2387 -2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3750 4.5698 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0875 3.4289 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0803 4.3720 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3690 3.9316 1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2643 4.0749 3.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2211 2.6042 2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7528 0.1148 2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8419 3.8614 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 21 1 0 0 0 0
3 47 1 0 0 0 0
4 19 2 0 0 0 0
5 24 1 0 0 0 0
5 56 1 0 0 0 0
6 29 1 0 0 0 0
6 57 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
8 18 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
9 17 1 0 0 0 0
10 17 2 0 0 0 0
10 34 1 0 0 0 0
11 14 2 0 0 0 0
12 20 1 0 0 0 0
13 16 1 0 0 0 0
13 22 1 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 23 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
20 21 2 0 0 0 0
20 44 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 45 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 46 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,4-dihydroxyphenyl)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one
4.2 InChl
InChI=1S/C25H26O6/c1-14(2)5-4-9-25(3)10-8-17-22(31-25)13-20(29)23-19(28)12-21(30-24(17)23)16-7-6-15(26)11-18(16)27/h5-8,10-11,13,21,26-27,29H,4,9,12H2,1-3H3
4.3 InChlKey
MCDFUBPTGYOGCC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCCC1(C=CC2=C(O1)C=C(C3=C2OC(CC3=O)C4=C(C=C(C=C4)O)O)O)C)C
4.5 lsomeric SMILES
-
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 |
- |
| 月季花 |
Chinese rose flower |
Flos Rosae chinensis |
7. 相关靶点
8. 相关疾病
