3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 61 0 0 0 0 0 0 0999 V2000
-6.2399 -0.3631 0.0954 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2399 -0.3631 -0.0953 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3088 -4.0927 -1.8532 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3088 -4.0926 1.8532 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6618 1.4077 -0.7481 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6618 1.4077 0.7481 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2677 3.8326 1.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2677 3.8326 -1.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5958 -2.3942 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5958 -2.3941 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7998 -1.5186 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7998 -1.5186 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6451 -1.5330 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6450 -1.5330 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9079 -0.6104 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9078 -0.6104 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7013 -3.2408 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7013 -3.2408 1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9052 -2.3653 -1.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9052 -2.3652 1.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9076 1.6575 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9077 1.6575 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7261 0.8663 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7261 0.8664 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8560 -3.2263 -2.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8559 -3.2264 2.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1079 0.9992 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1079 0.9993 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1267 -1.0914 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1268 -1.0914 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8319 3.0493 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8319 3.0492 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2392 1.7287 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2392 1.7287 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9646 3.7765 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9647 3.7766 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1658 3.1179 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1657 3.1180 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5646 -0.8756 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5646 -0.8757 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7946 -2.3651 -2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7946 -2.3651 2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9518 -3.8793 -3.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9518 -3.8794 3.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3770 -2.1454 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3771 -2.1454 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9066 3.5810 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9066 3.5809 0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1760 1.2176 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1760 1.2177 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8980 4.8587 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8980 4.8588 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0509 -4.5958 -2.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0509 -4.5958 2.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0378 4.7775 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0378 4.7775 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 29 1 0 0 0 0
2 28 1 0 0 0 0
2 30 1 0 0 0 0
3 17 1 0 0 0 0
3 53 1 0 0 0 0
4 18 1 0 0 0 0
4 54 1 0 0 0 0
5 23 2 0 0 0 0
6 24 2 0 0 0 0
7 37 1 0 0 0 0
7 55 1 0 0 0 0
8 38 1 0 0 0 0
8 56 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 17 2 0 0 0 0
10 14 1 0 0 0 0
10 18 2 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
15 23 1 0 0 0 0
15 29 2 0 0 0 0
16 24 1 0 0 0 0
16 30 2 0 0 0 0
17 25 1 0 0 0 0
18 26 1 0 0 0 0
19 25 2 0 0 0 0
19 41 1 0 0 0 0
20 26 2 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 27 2 0 0 0 0
21 31 1 0 0 0 0
22 24 1 0 0 0 0
22 28 2 0 0 0 0
22 32 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
27 33 1 0 0 0 0
28 34 1 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
31 35 2 0 0 0 0
31 47 1 0 0 0 0
32 36 2 0 0 0 0
32 48 1 0 0 0 0
33 37 2 0 0 0 0
33 49 1 0 0 0 0
34 38 2 0 0 0 0
34 50 1 0 0 0 0
35 37 1 0 0 0 0
35 51 1 0 0 0 0
36 38 1 0 0 0 0
36 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-3-[4-hydroxy-3-[2-hydroxy-5-(7-hydroxy-4-oxochromen-3-yl)phenyl]phenyl]chromen-4-one
4.2 InChl
InChI=1S/C30H18O8/c31-17-3-5-19-27(11-17)37-13-23(29(19)35)15-1-7-25(33)21(9-15)22-10-16(2-8-26(22)34)24-14-38-28-12-18(32)4-6-20(28)30(24)36/h1-14,31-34H
4.3 InChlKey
PQOXGHFIRAKOKL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)C4=C(C=CC(=C4)C5=COC6=C(C5=O)C=CC(=C6)O)O)O
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
