3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
-4.5916 -0.9318 0.4266 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1589 -3.8538 0.4261 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7241 -0.8845 0.4315 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5440 2.3560 -0.8705 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3129 2.6080 -0.9407 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7108 1.6847 -0.5383 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2255 -0.4111 0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0171 -2.7253 1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2308 -1.8476 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3565 -3.0882 -0.7660 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9782 -2.6982 -1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4217 -1.5348 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2461 -0.7309 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5804 -1.0884 -1.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5473 -2.2517 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7044 0.3401 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0567 -1.2294 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5203 -0.1537 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 0.6287 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5651 1.2001 1.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9177 0.1525 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4255 2.1538 1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 1.3322 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0844 -0.7199 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1184 3.3966 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6896 0.4475 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8388 1.5567 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0820 0.5590 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8694 -1.7855 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0280 4.2966 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7762 3.9984 0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8650 -0.5083 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2601 -1.6782 0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2445 2.2497 -2.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8891 -0.8392 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8547 -3.7492 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0457 -2.4104 -2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2898 -3.5488 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1065 -1.7331 -2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6912 -0.6841 -2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2176 -0.2237 -1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1171 -2.9597 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3617 -2.7060 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1753 -1.3731 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4156 -1.8422 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9230 1.4554 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6681 -4.6572 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2211 0.5647 2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9659 1.7311 2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4134 1.7712 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3929 -2.6948 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2373 5.2140 0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5651 4.5650 -1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9851 3.8109 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1847 4.0965 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9115 5.0001 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1803 3.4413 1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4044 3.0880 -2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2929 1.3235 -2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1518 2.3160 -2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0662 2.3479 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4290 -3.4477 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9644 -0.6970 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5661 -0.2433 -1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6985 -1.9007 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 47 1 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 23 1 0 0 0 0
4 34 1 0 0 0 0
5 27 2 0 0 0 0
6 28 1 0 0 0 0
6 61 1 0 0 0 0
7 32 1 0 0 0 0
7 35 1 0 0 0 0
8 33 1 0 0 0 0
8 62 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 2 0 0 0 0
22 25 2 0 0 0 0
22 50 1 0 0 0 0
23 27 1 0 0 0 0
24 26 2 0 0 0 0
24 29 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 32 2 0 0 0 0
29 33 2 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 33 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 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
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-[3-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-3,6-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C27H30O8/c1-13(2)7-8-14-9-15(10-16-11-19(29)27(3,4)35-23(14)16)24-26(33-6)22(31)20-18(34-24)12-17(28)25(32-5)21(20)30/h7,9-10,12,19,28-30H,8,11H2,1-6H3
4.3 InChlKey
ZHPHZLCBPQPVKW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=CC2=C1OC(C(C2)O)(C)C)C3=C(C(=O)C4=C(O3)C=C(C(=C4O)OC)O)OC)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
