3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
1.7046 -1.6571 -0.3994 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9857 -2.0585 0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9483 2.1536 1.0148 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6503 2.2793 0.7167 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4898 1.1017 -0.2285 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4219 0.2943 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9674 0.0615 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5212 -1.0410 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8201 0.8513 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3042 0.6443 0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8734 -1.2749 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6488 1.1025 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9059 0.4244 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6309 -1.8265 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 -0.9185 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9940 1.2468 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1227 1.1100 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0421 -1.5818 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1956 0.9234 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2996 0.4420 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2597 -0.9014 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8261 1.5678 -2.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0224 -0.1698 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3593 -2.7733 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9159 -0.0968 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1916 1.4374 1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 -2.8683 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4451 2.0520 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1611 2.1565 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0222 -2.6282 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1751 -1.4243 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0856 2.5950 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1737 2.3318 -2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0260 0.8189 -2.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7694 2.0507 -1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8654 -0.2885 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0897 0.0525 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8248 -1.1238 -0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2349 -2.1703 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7562 -3.6829 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4112 -3.0579 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3335 2.0202 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 24 1 0 0 0 0
3 9 1 0 0 0 0
3 32 1 0 0 0 0
4 12 2 0 0 0 0
5 20 1 0 0 0 0
5 42 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 14 2 0 0 0 0
10 16 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 28 1 0 0 0 0
17 20 2 0 0 0 0
17 29 1 0 0 0 0
18 21 2 0 0 0 0
18 30 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
21 31 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
4.2 InChl
InChI=1S/C19H18O5/c1-10(2)4-6-12-15(23-3)9-16-17(18(12)21)19(22)13-8-11(20)5-7-14(13)24-16/h4-5,7-9,20-21H,6H2,1-3H3
4.3 InChlKey
JKOMBLYQDHTFJC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C=CC(=C3)O)OC)C
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
