3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
4.0244 -1.2123 1.0548 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9666 3.0422 1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5648 -1.1716 -1.3299 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5423 2.8685 -0.6405 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4233 0.0681 -0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5531 -2.8905 0.7198 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1582 0.1816 -1.0609 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6115 0.8726 -1.8080 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4217 0.2249 -1.4064 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5703 -0.0670 0.3161 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3233 1.0895 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4942 2.2592 0.6833 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6754 0.2086 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1969 -1.1837 -0.9853 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2828 1.7523 -0.1432 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9788 -1.8833 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3595 3.1825 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4225 -1.8955 -2.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3274 0.8434 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6942 -0.2776 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7903 0.1268 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8854 -1.0420 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0693 -0.2430 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2789 -1.0045 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1745 -1.4060 1.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6398 -1.3543 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6658 -0.9480 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4694 -0.1408 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6592 -0.4009 -0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8133 0.7064 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2714 1.4659 1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3196 0.7203 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4693 0.8271 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6379 1.2339 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2813 3.4593 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6267 2.7333 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8389 4.1253 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5240 -1.3618 -3.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3572 -1.9940 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8217 -2.9038 -2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8557 0.1399 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3425 1.4551 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7179 3.3655 2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0498 -0.6749 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1993 2.5193 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0372 -1.3705 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3015 -2.0029 2.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8071 -1.9475 2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6568 1.0052 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6844 -1.2050 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 43 1 0 0 0 0
3 14 1 0 0 0 0
3 44 1 0 0 0 0
4 15 1 0 0 0 0
4 45 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 16 2 0 0 0 0
7 23 1 0 0 0 0
7 28 1 0 0 0 0
8 21 1 0 0 0 0
8 49 1 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 25 2 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 47 1 0 0 0 0
26 27 2 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[2,3-dihydroxy-4-(4-hydroxy-4-methyl-5-oxooxolan-2-yl)-3-methylbutoxy]-8-hydroxychromen-2-one
4.2 InChl
InChI=1S/C19H22O9/c1-18(24,7-11-8-19(2,25)17(23)27-11)13(20)9-26-12-5-3-10-4-6-14(21)28-16(10)15(12)22/h3-6,11,13,20,22,24-25H,7-9H2,1-2H3
4.3 InChlKey
QEBIOZOGMSVUHV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC(OC1=O)CC(C)(C(COC2=C(C3=C(C=C2)C=CC(=O)O3)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
