3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
2.5001 2.2290 1.9985 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6332 3.5720 0.4279 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0721 -3.1947 0.3433 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5088 -2.4876 -0.7916 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3243 0.7409 -0.2153 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2690 -1.8832 0.6989 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8931 1.5265 0.9089 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4355 2.5479 -0.1576 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8565 0.4526 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7205 1.9710 -1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5226 -0.8930 0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0789 0.8076 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4109 -1.8839 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9673 -0.1832 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6333 -1.5290 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5168 1.2452 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7462 0.0171 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5313 0.6676 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9595 0.6996 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7186 -1.3001 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1453 0.0649 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9043 -1.9349 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1176 -1.2525 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0004 1.0574 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3285 3.0739 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3991 1.3049 -1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4670 2.7907 -2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5693 -1.1711 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3582 1.8506 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8696 2.9075 2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9169 0.1072 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4306 4.2234 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9827 1.7271 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1919 -3.2494 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7804 -1.8451 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2993 -2.0571 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8683 -2.9614 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1507 1.6372 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0570 -2.7870 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 30 1 0 0 0 0
2 8 1 0 0 0 0
2 32 1 0 0 0 0
3 13 1 0 0 0 0
3 34 1 0 0 0 0
4 15 1 0 0 0 0
4 36 1 0 0 0 0
5 21 1 0 0 0 0
5 38 1 0 0 0 0
6 23 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 16 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
16 18 3 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(4R,5R)-5-(3,4-dihydroxyphenyl)-4,5-dihydroxypent-1-ynyl]benzene-1,2-diol
4.2 InChl
InChI=1S/C17H16O6/c18-12-6-4-10(8-15(12)21)2-1-3-14(20)17(23)11-5-7-13(19)16(22)9-11/h4-9,14,17-23H,3H2/t14-,17-/m1/s1
4.3 InChlKey
AJTKBQHYQXHTTQ-RHSMWYFYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C#CCC(C(C2=CC(=C(C=C2)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1C#CC[C@H]([C@@H](C2=CC(=C(C=C2)O)O)O)O)O)O
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
