3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 0 0 0 0 0 0999 V2000
-5.2401 -0.4519 0.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5847 0.7862 -0.2273 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7550 -3.3471 -0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0210 -3.8236 -0.5235 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4651 -3.1187 -0.6441 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8730 1.4105 2.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1964 4.8411 -0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5910 0.8844 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7108 1.9309 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2346 1.6931 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8944 0.2361 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9064 -0.7336 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5577 -0.1809 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0476 1.0873 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5287 0.9798 1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2496 -1.5326 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1788 -0.8546 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6039 -1.2961 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1598 -1.8932 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5914 -2.0875 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6320 -2.3469 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1575 -1.9395 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2649 -2.4901 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7397 0.4102 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5731 -1.2001 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0749 -2.9674 1.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6449 1.5672 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1759 2.0223 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9715 2.2121 -1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0332 3.1226 0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8287 3.3125 -1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3596 3.7678 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9891 2.9487 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8632 1.8608 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9840 2.0156 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6438 2.2994 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4199 2.0794 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1457 0.9688 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7025 0.3326 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5298 0.7524 2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8142 1.9772 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2013 0.2463 2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6681 -2.0268 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2242 -0.4538 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5501 -2.7618 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0608 -1.1633 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3847 -2.8319 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4598 -0.3501 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4069 -0.8565 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6190 -1.5276 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1050 -3.3370 1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0139 -2.2460 2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4520 -3.8337 2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6849 -3.6294 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0720 -3.9896 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5662 1.8701 -2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4483 3.4787 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0793 3.8108 -2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3379 1.8644 2.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4685 5.0177 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 54 1 0 0 0 0
4 23 1 0 0 0 0
4 55 1 0 0 0 0
5 22 2 0 0 0 0
6 28 1 0 0 0 0
6 59 1 0 0 0 0
7 32 1 0 0 0 0
7 60 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 20 1 0 0 0 0
13 16 2 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
17 24 2 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 23 2 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
24 27 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 31 2 0 0 0 0
29 56 1 0 0 0 0
30 32 2 0 0 0 0
30 57 1 0 0 0 0
31 32 1 0 0 0 0
31 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-4-one
4.2 InChl
InChI=1S/C25H28O7/c1-24(2,30)9-7-16-21(29)20-18(28)12-19-15(8-10-25(3,4)32-19)23(20)31-22(16)14-6-5-13(26)11-17(14)27/h5-6,11-12,26-28,30H,7-10H2,1-4H3
4.3 InChlKey
XOPGVHYWKLCGJA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC2=C(O1)C=C(C3=C2OC(=C(C3=O)CCC(C)(C)O)C4=C(C=C(C=C4)O)O)O)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
7. 相关靶点
8. 相关疾病
