3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
0.4402 -0.1158 -0.1737 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1030 1.4980 -0.2865 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6385 0.1774 0.7851 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2952 -3.0837 -0.9990 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8587 -3.8957 -1.0423 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9331 -2.3522 2.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1778 -1.2596 0.2803 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9043 -0.3597 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0020 -2.4291 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7847 0.7324 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4034 -1.6406 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6871 2.8617 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1588 0.5132 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6498 -0.7720 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6354 -0.8702 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4621 -2.7671 -0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7752 -1.8498 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3124 2.0857 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2051 3.0751 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1708 0.0664 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1233 -0.9951 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2599 1.1425 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5158 0.4420 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4396 -1.4359 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4225 3.3410 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1705 3.6604 -1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3178 -0.1272 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7795 -1.0651 1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3700 1.7393 -1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0830 1.4153 -1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7904 2.2637 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4345 0.4201 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8570 -0.9552 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8629 -0.1370 0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4895 0.9109 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4628 -0.2340 2.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7903 -1.5142 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5462 -3.3095 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3513 -2.1832 -1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2556 2.2826 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8524 4.0855 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5543 0.5024 -1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5119 -0.2737 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3393 -1.9654 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5063 3.2294 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2094 4.3918 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1399 2.7377 2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2489 3.5296 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6882 3.3037 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9644 4.7314 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4120 -1.5034 2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8038 2.4674 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4669 1.8593 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3472 3.0181 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9679 2.7650 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4503 1.8606 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0788 -0.4151 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0204 1.0916 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1054 -0.0147 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5096 -1.6877 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6143 -3.7681 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6363 -2.6326 2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5373 0.6573 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9986 1.0346 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4626 1.8844 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3459 0.7163 2.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5306 -0.4665 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9910 -1.0134 2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 17 1 0 0 0 0
4 61 1 0 0 0 0
5 16 2 0 0 0 0
6 24 1 0 0 0 0
6 62 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 37 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 16 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 13 2 0 0 0 0
10 18 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 19 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
14 17 2 0 0 0 0
14 21 1 0 0 0 0
15 20 1 0 0 0 0
15 24 2 0 0 0 0
18 19 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 23 2 0 0 0 0
20 42 1 0 0 0 0
21 33 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 29 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
23 27 1 0 0 0 0
23 30 1 0 0 0 0
24 28 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 28 2 0 0 0 0
28 51 1 0 0 0 0
29 30 2 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 34 2 0 0 0 0
33 60 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5-hydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one
4.2 InChl
InChI=1S/C30H32O6/c1-16(2)7-8-18-26(33)25-22(32)15-24(34-28(25)19-10-12-30(5,6)36-27(18)19)20-13-17-9-11-29(3,4)35-23(17)14-21(20)31/h7,9-14,24,31,33H,8,15H2,1-6H3/t24-/m0/s1
4.3 InChlKey
AFNMVZWHERFZJC-DEOSSOPVSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)O[C@@H](CC2=O)C4=C(C=C5C(=C4)C=CC(O5)(C)C)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
