3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
1.9153 -1.5041 -1.3283 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7599 -1.6481 0.4410 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9968 1.7455 1.1518 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5168 2.6940 -1.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8012 -0.5689 0.6316 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5102 -1.2357 -0.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2664 -1.6651 -1.9623 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2995 3.1540 1.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3252 -3.7101 1.2555 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1437 0.5138 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2589 0.0615 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1582 -0.3471 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6062 0.2147 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4981 0.0459 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2171 0.6724 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8018 1.3628 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4690 1.8138 -0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9148 -0.8651 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6491 0.8063 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7949 2.2381 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5893 -1.0937 -1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4768 -0.9457 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2129 -1.3638 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9560 0.3185 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2373 -0.7653 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1909 1.9188 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4693 1.9724 1.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0788 -2.1677 0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6691 -2.5865 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0764 1.4035 2.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2390 2.7276 -2.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4453 -0.8495 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7259 -2.3472 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0358 3.2586 -0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3586 -2.2085 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7702 0.7755 1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1681 3.0140 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6943 1.7318 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7807 1.5803 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3736 2.1246 2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6800 1.8351 2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7968 -2.9039 1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9212 1.7935 1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0382 0.3313 2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3972 1.9078 3.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5739 3.4389 -2.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1201 3.0650 -3.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0769 1.7443 -2.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2012 3.8913 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3731 -0.2712 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7148 -1.9110 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8391 -0.6080 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7929 -2.5887 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4966 -2.0946 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1828 -3.2353 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 12 1 0 0 0 0
2 29 1 0 0 0 0
3 15 1 0 0 0 0
3 30 1 0 0 0 0
4 17 1 0 0 0 0
4 31 1 0 0 0 0
5 22 1 0 0 0 0
5 32 1 0 0 0 0
6 25 1 0 0 0 0
6 33 1 0 0 0 0
7 21 2 0 0 0 0
8 27 1 0 0 0 0
8 49 1 0 0 0 0
9 29 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 17 2 0 0 0 0
11 15 2 0 0 0 0
11 21 1 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 19 2 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
16 20 2 0 0 0 0
16 26 1 0 0 0 0
17 20 1 0 0 0 0
18 23 2 0 0 0 0
19 24 1 0 0 0 0
19 27 1 0 0 0 0
20 34 1 0 0 0 0
22 28 2 0 0 0 0
23 25 1 0 0 0 0
23 35 1 0 0 0 0
24 25 2 0 0 0 0
24 36 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
28 29 1 0 0 0 0
28 42 1 0 0 0 0
30 43 1 0 0 0 0
30 44 1 0 0 0 0
30 45 1 0 0 0 0
31 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[5-(hydroxymethyl)-4,7-dimethoxy-2-oxochromen-3-yl]-4,7-dimethoxy-5-methylchromen-2-one
4.2 InChl
InChI=1S/C24H22O9/c1-11-6-14(29-3)20(23-18(11)15(30-4)9-17(26)33-23)21-22(31-5)19-12(10-25)7-13(28-2)8-16(19)32-24(21)27/h6-9,25H,10H2,1-5H3
4.3 InChlKey
PQHCPIZEGQBDDY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C4=C(C=C(C=C4OC3=O)OC)CO)OC)OC
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
