3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
-0.4043 0.2671 -0.2145 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0844 -0.8908 0.2318 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6617 -0.3909 2.3395 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3572 4.2257 -0.1816 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7845 -0.7641 -0.2893 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2465 -0.2289 -2.4670 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8149 -3.0284 0.4201 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5086 1.2169 0.3496 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3563 2.5638 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7256 0.6227 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0950 1.9831 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7051 -0.3965 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9147 0.6769 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0607 3.0364 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4297 2.3569 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0263 0.0258 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4640 -1.8628 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3999 1.3711 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6771 0.3925 1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4444 0.4599 -1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9700 -0.1119 1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4850 -2.7289 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5102 -0.3032 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7421 -0.0316 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9032 3.7715 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0775 -2.3449 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8771 -2.2555 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8079 -1.2086 2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5802 -0.6768 0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3425 -4.2312 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0481 -1.5152 -3.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2768 1.3167 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5401 2.5106 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0356 3.3014 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4494 1.6247 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2674 0.5509 2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8531 0.6629 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4479 4.2910 1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7072 4.3064 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9868 3.8278 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3894 -2.1985 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6982 -1.8247 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0377 -3.4037 -0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4730 -2.2404 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4336 -1.1904 2.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8783 0.3690 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4850 -1.2707 0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0336 -4.6946 0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3482 -4.5606 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5540 -4.6357 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5126 -1.5178 -4.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9795 -1.7233 -3.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5193 -2.2926 -2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 16 1 0 0 0 0
2 27 1 0 0 0 0
3 21 1 0 0 0 0
3 28 1 0 0 0 0
4 14 2 0 0 0 0
5 23 1 0 0 0 0
5 29 1 0 0 0 0
6 24 1 0 0 0 0
6 31 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
9 14 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
15 18 2 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
17 22 2 0 0 0 0
17 26 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 24 2 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
22 27 1 0 0 0 0
22 30 1 0 0 0 0
23 24 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 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
28 29 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5,9,10-trimethyl-2,3-dihydropyrano[2,3-h]chromene-4,8-dione
4.2 InChl
InChI=1S/C24H22O7/c1-11-7-17-21(12(2)13(3)24(26)31-17)23-20(11)15(25)10-16(30-23)14-8-18(27-4)22-19(9-14)28-5-6-29-22/h7-9,16H,5-6,10H2,1-4H3/t16-/m1/s1
4.3 InChlKey
XQZRDASZDAALCX-MRXNPFEDSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C(C(=O)O2)C)C)C3=C1C(=O)C[C@@H](O3)C4=CC5=C(C(=C4)OC)OCCO5
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
