3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-0.4873 0.8704 0.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4458 -1.7843 0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6299 -3.9070 -0.4664 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7657 -2.3702 -0.6061 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5868 3.3340 0.6540 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0817 -0.3740 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4534 -0.4568 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6282 -1.5241 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2313 0.7668 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6625 -0.0712 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0720 -1.4123 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8344 0.9943 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1072 -1.6858 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0217 -2.7573 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3922 -2.8337 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7919 1.4866 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3740 2.2757 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0262 0.1339 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0843 1.7189 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7352 2.4855 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5593 1.4165 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5754 2.4467 -1.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1765 1.2472 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5873 1.4771 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9786 0.5121 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8987 -3.7931 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0444 1.8654 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6843 -0.6853 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1604 3.4808 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6185 1.5834 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7224 -2.7094 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5724 -3.7329 -0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7448 2.7845 -2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1558 3.3284 -1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2094 1.7926 -2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8709 0.5582 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9433 0.7199 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6531 2.1093 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6757 3.0120 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 31 1 0 0 0 0
3 14 1 0 0 0 0
3 32 1 0 0 0 0
4 11 2 0 0 0 0
5 17 1 0 0 0 0
5 39 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 16 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 18 1 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
15 26 1 0 0 0 0
16 19 2 0 0 0 0
16 27 1 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
18 28 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
20 29 1 0 0 0 0
21 30 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
4. 国际命名与标识
4.1 IUPAC Name
1,3,5-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one
4.2 InChl
InChI=1S/C18H16O5/c1-9(2)6-7-10-13(20)8-14(21)15-16(22)11-4-3-5-12(19)17(11)23-18(10)15/h3-6,8,19-21H,7H2,1-2H3
4.3 InChlKey
JCHQJCJKSHNCBA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=CC=C3)O)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
