3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 71 0 1 0 0 0 0 0999 V2000
-1.6184 -0.6637 1.5118 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0372 0.5714 -0.6949 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5242 -3.1035 -1.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7931 2.8518 -0.5889 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9987 -3.7019 -0.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1904 -0.6002 -2.8972 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1119 -1.3924 2.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5611 1.3917 5.1717 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5962 -1.8543 -2.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0031 5.2590 0.4507 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8674 -1.9049 0.5432 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4585 -1.9098 -0.2504 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0223 -1.5384 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6547 -1.8523 0.7103 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7768 -1.0372 1.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0675 -0.2822 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1396 0.0614 -1.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2455 2.3962 -1.8269 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9036 1.6937 -1.5819 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2203 1.4165 -2.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4410 -0.4718 2.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0311 -2.4695 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9788 -1.8526 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9111 -0.8117 2.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1427 -0.8865 -2.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0886 -2.1456 -1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1426 2.6482 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5085 0.3579 3.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8394 0.0016 3.7155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6314 0.5937 4.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9087 -2.8610 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2585 -0.8446 -0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9580 3.3605 -1.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2862 2.8110 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1255 -2.8614 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4753 -0.8449 -1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4090 -1.8533 -1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9197 4.2382 -1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2479 3.6886 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0648 4.4022 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0083 -2.9266 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5215 -1.0823 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6345 -2.7231 1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1186 3.2759 -2.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5186 1.2956 -2.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2361 1.8192 -2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 1.3041 -3.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8769 -2.8679 -1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5459 -3.8611 -0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4550 0.8100 3.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7303 0.1671 4.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7021 -3.6530 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5513 -0.0423 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6258 3.3127 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8534 3.2426 -2.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3546 2.2838 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7797 -4.2076 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0110 0.1978 -3.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9450 -2.2873 1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8441 -3.6528 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6916 -0.0552 -2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5527 4.7916 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3475 3.8106 1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4418 1.4430 5.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1185 -2.6224 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9651 5.2475 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
3 49 1 0 0 0 0
4 18 1 0 0 0 0
4 54 1 0 0 0 0
5 22 1 0 0 0 0
5 57 1 0 0 0 0
6 25 1 0 0 0 0
6 58 1 0 0 0 0
7 24 1 0 0 0 0
7 59 1 0 0 0 0
8 30 1 0 0 0 0
8 64 1 0 0 0 0
9 37 1 0 0 0 0
9 65 1 0 0 0 0
10 40 1 0 0 0 0
10 66 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
13 16 1 0 0 0 0
13 22 2 0 0 0 0
14 23 1 0 0 0 0
14 43 1 0 0 0 0
15 21 1 0 0 0 0
15 24 2 0 0 0 0
16 17 2 0 0 0 0
17 20 1 0 0 0 0
17 25 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 27 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 28 2 0 0 0 0
22 26 1 0 0 0 0
23 31 2 0 0 0 0
23 32 1 0 0 0 0
24 29 1 0 0 0 0
25 26 2 0 0 0 0
26 48 1 0 0 0 0
27 33 2 0 0 0 0
27 34 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 30 2 0 0 0 0
29 51 1 0 0 0 0
31 35 1 0 0 0 0
31 52 1 0 0 0 0
32 36 2 0 0 0 0
32 53 1 0 0 0 0
33 38 1 0 0 0 0
33 55 1 0 0 0 0
34 39 2 0 0 0 0
34 56 1 0 0 0 0
35 37 2 0 0 0 0
35 60 1 0 0 0 0
36 37 1 0 0 0 0
36 61 1 0 0 0 0
38 40 2 0 0 0 0
38 62 1 0 0 0 0
39 40 1 0 0 0 0
39 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-hydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
4.2 InChl
InChI=1S/C30H26O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-21(36)25(30(18)40-28)26-24-20(35)9-17(33)10-23(24)39-29(27(26)38)14-3-7-16(32)8-4-14/h1-10,12,22,26-29,31-38H,11H2
4.3 InChlKey
JESPWQGCCOLVKQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC=C(C=C6)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
