3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
-2.2318 3.2739 -0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3392 4.3605 0.6922 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1400 -1.3504 -1.0338 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2350 1.1475 -1.5481 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3009 -4.5079 -1.3561 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7225 -5.8213 0.8691 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3202 -0.7819 -2.5630 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7897 -1.3934 -1.4447 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8480 1.6888 1.2465 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0430 0.7833 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3951 1.9826 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1672 -0.2613 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8698 2.6412 1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9963 0.3290 1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3814 0.8179 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8204 3.0037 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3086 -1.6893 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9495 2.0705 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9203 3.2993 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1265 -0.3329 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6118 1.8275 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2378 2.1937 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0684 -2.4188 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8229 -2.3496 2.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4207 -0.2190 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9737 1.0386 -1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0946 1.0604 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8421 1.5341 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0689 -3.8070 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9602 -3.7375 1.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5830 -4.4663 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8261 -0.0275 -1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5735 0.4463 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0656 -0.3344 -0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4353 2.1920 2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3949 3.5320 2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9113 -0.1041 1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2585 3.4543 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5130 3.7830 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7320 -1.3240 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6618 3.1734 -0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4693 -1.9068 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1229 -1.7965 2.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1323 1.3052 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2447 2.1348 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3620 -4.2451 2.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5381 0.2121 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6046 -2.1269 -0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5965 0.2515 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6334 -3.8877 -2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4140 -6.1608 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4505 -0.4285 -2.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2882 -1.8195 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 19 2 0 0 0 0
3 25 1 0 0 0 0
3 48 1 0 0 0 0
4 26 1 0 0 0 0
4 49 1 0 0 0 0
5 29 1 0 0 0 0
5 50 1 0 0 0 0
6 31 1 0 0 0 0
6 51 1 0 0 0 0
7 32 1 0 0 0 0
7 52 1 0 0 0 0
8 34 1 0 0 0 0
8 53 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 19 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 22 2 0 0 0 0
20 25 1 0 0 0 0
20 40 1 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
22 26 1 0 0 0 0
22 41 1 0 0 0 0
23 29 1 0 0 0 0
23 42 1 0 0 0 0
24 30 2 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
27 32 1 0 0 0 0
27 44 1 0 0 0 0
28 33 2 0 0 0 0
28 45 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 46 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)ethyl]-7,8-dihydroxychromeno[3,4-b]pyrrol-4-one
4.2 InChl
InChI=1S/C25H19NO8/c27-16-3-1-12(7-18(16)29)5-6-26-11-15(13-2-4-17(28)19(30)8-13)23-14-9-20(31)21(32)10-22(14)34-25(33)24(23)26/h1-4,7-11,27-32H,5-6H2
4.3 InChlKey
KXHHKZGXANWIJQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1CCN2C=C(C3=C2C(=O)OC4=CC(=C(C=C43)O)O)C5=CC(=C(C=C5)O)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
