3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 74 0 1 0 0 0 0 0999 V2000
2.5006 3.3631 -0.0525 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5418 -1.0360 0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 1.5616 -3.4174 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6568 1.2464 2.9265 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4754 -0.5111 -2.9700 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4269 -0.2620 0.7683 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3015 2.8402 -0.0277 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0199 -1.2880 -1.5852 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4435 -3.3765 -1.3911 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6981 -4.2714 1.6728 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1657 3.6854 -0.4879 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0353 3.4979 -2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1357 3.0277 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4519 1.4494 -1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4390 2.1046 -2.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9415 2.1263 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8986 2.2700 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8409 1.6680 0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2272 3.1837 1.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9079 0.8850 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 0.1845 -1.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7493 1.8239 2.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9515 1.5497 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9398 -0.3953 -1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7151 2.5818 2.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7436 -0.4822 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4462 0.2877 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7774 -1.2241 -0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1082 1.5054 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9808 -0.6067 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4628 -1.7565 -1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1422 0.7609 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5780 -2.6643 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3466 -2.3912 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2666 -3.2112 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0221 -2.8835 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4768 1.4648 4.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8845 0.5066 1.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5609 -3.9723 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6453 -2.2610 1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 -4.4384 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8955 -2.7271 1.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4784 -3.8157 1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0544 4.7641 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0218 3.7140 -2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7229 4.1793 -2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9993 2.1339 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0264 3.7747 2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3001 2.1302 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5774 2.7492 3.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0792 1.2414 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6591 -2.4168 -1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2201 -1.6827 -2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9126 -2.2534 -0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1229 -4.2756 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7046 -0.0678 -3.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1924 3.0847 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5372 1.0316 4.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5782 2.5238 4.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2855 0.9346 4.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3539 1.4426 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0890 0.6674 2.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6618 -0.0816 2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7927 -2.2238 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0844 -4.4698 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2118 -1.4152 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2633 -5.2832 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4054 -2.2334 2.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0155 -3.7208 2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 26 1 0 0 0 0
2 34 1 0 0 0 0
3 15 2 0 0 0 0
4 22 1 0 0 0 0
4 37 1 0 0 0 0
5 21 1 0 0 0 0
5 56 1 0 0 0 0
6 27 1 0 0 0 0
6 38 1 0 0 0 0
7 29 1 0 0 0 0
7 57 1 0 0 0 0
8 30 1 0 0 0 0
8 64 1 0 0 0 0
9 33 2 0 0 0 0
10 43 1 0 0 0 0
10 69 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 44 1 0 0 0 0
12 15 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 21 2 0 0 0 0
16 23 2 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 22 2 0 0 0 0
19 25 2 0 0 0 0
19 48 1 0 0 0 0
20 26 1 0 0 0 0
20 29 2 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
23 27 1 0 0 0 0
23 49 1 0 0 0 0
24 27 2 0 0 0 0
24 31 1 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
28 30 1 0 0 0 0
28 33 1 0 0 0 0
29 32 1 0 0 0 0
30 32 2 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 51 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 55 1 0 0 0 0
36 39 2 0 0 0 0
36 40 1 0 0 0 0
37 58 1 0 0 0 0
37 59 1 0 0 0 0
37 60 1 0 0 0 0
38 61 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
39 41 1 0 0 0 0
39 65 1 0 0 0 0
40 42 2 0 0 0 0
40 66 1 0 0 0 0
41 43 2 0 0 0 0
41 67 1 0 0 0 0
42 43 1 0 0 0 0
42 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-8-[5-[(2S)-5-hydroxy-7-methoxy-6-methyl-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl]-2-(4-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C33H26O10/c1-15-25(41-3)14-28-31(32(15)39)23(38)13-27(42-28)17-6-9-24(40-2)19(10-17)29-20(35)11-21(36)30-22(37)12-26(43-33(29)30)16-4-7-18(34)8-5-16/h4-12,14,27,34-36,39H,13H2,1-3H3/t27-/m0/s1
4.3 InChlKey
ALCMEGWPPBQUES-MHZLTWQESA-N
4.4 Canonical SMILES
CC1=C(C=C2C(=C1O)C(=O)CC(O2)C3=CC(=C(C=C3)OC)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)OC
4.5 lsomeric SMILES
CC1=C(C=C2C(=C1O)C(=O)C[C@H](O2)C3=CC(=C(C=C3)OC)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)OC
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
