3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
-0.1476 2.0179 0.3754 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4623 -1.5859 -1.5639 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1561 -1.5879 -1.5588 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4506 3.2541 1.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8881 2.1345 0.4294 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5814 2.1827 0.4518 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1127 0.1758 -0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3904 0.1667 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3234 1.3937 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0341 1.4026 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1357 -0.5101 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5222 0.2854 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8008 0.2581 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3543 -0.3881 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6265 -0.4062 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5024 2.0535 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7392 1.4855 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4490 1.5129 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8585 -0.3059 -0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2068 2.0716 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1175 -0.3617 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2241 -1.4499 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8030 -0.9675 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2694 -1.5368 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6735 -2.2163 0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5758 -2.7124 1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2558 -0.4043 0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3902 -2.7559 1.9796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7613 -3.2062 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6737 -1.3584 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8441 -0.6864 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6236 0.4737 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1457 3.0283 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7840 0.3745 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9993 -1.1063 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5599 -2.3123 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4859 -0.2995 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5864 -1.9553 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3614 3.5561 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6784 1.6868 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3346 3.0107 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8181 -3.4970 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6032 -2.4029 2.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5445 -3.1488 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4132 0.1297 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2423 -0.7848 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9332 0.3049 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0221 -3.6052 1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6701 -3.0867 2.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0323 -1.9974 2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9066 -3.4243 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2998 -4.1447 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3715 -2.8949 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 14 1 0 0 0 0
2 38 1 0 0 0 0
3 11 2 0 0 0 0
4 16 1 0 0 0 0
4 39 1 0 0 0 0
5 17 1 0 0 0 0
5 40 1 0 0 0 0
6 18 1 0 0 0 0
6 41 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
10 20 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
18 20 2 0 0 0 0
19 22 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3,5,6-tetrahydroxy-2,7-bis(3-methylbut-2-enyl)xanthen-9-one
4.2 InChl
InChI=1S/C23H24O6/c1-11(2)5-7-13-9-15-21(27)18-17(29-23(15)22(28)19(13)25)10-16(24)14(20(18)26)8-6-12(3)4/h5-6,9-10,24-26,28H,7-8H2,1-4H3
4.3 InChlKey
HYEUTPGCGSJHQC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC2=C(C(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)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
