3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 0 0 0 0 0 0999 V2000
-0.0253 1.6716 0.4874 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6724 -2.9735 -0.7707 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3392 -0.2960 0.6566 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6470 -1.8207 -0.8345 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4571 3.8895 0.8844 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1797 3.8789 0.4089 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4132 -2.8041 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4958 -1.6367 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2881 -0.6689 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1577 0.6748 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1345 -1.7666 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0068 -0.4185 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7940 0.5510 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7163 -4.1327 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4452 -2.4906 -1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9574 0.4351 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1516 -0.7761 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1032 -3.1798 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7159 1.9769 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3210 1.5908 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3340 0.4303 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0669 2.7518 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0892 -0.7652 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0736 1.5933 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4766 2.7172 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4417 2.7519 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3102 -3.7292 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2082 3.9301 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3067 -1.7960 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3452 -2.6414 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0121 4.6123 -1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0284 4.7259 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4986 -3.6480 1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4734 -2.6376 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0018 -4.5244 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2970 -4.0792 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4726 -4.9291 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0295 -3.3792 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1685 -1.7099 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9254 -2.1670 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5047 -3.0242 1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4133 1.7781 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9401 2.5821 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6006 -1.2061 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0584 -0.4253 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1466 1.6059 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3562 2.2029 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2840 -2.9421 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8063 -1.1302 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6546 -3.9647 2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9728 -3.9574 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5320 -1.8651 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1310 4.5859 0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8420 3.9849 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3816 4.8332 -2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4343 5.5498 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7533 4.5229 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2547 5.7980 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1599 4.5459 -0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1097 3.6938 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5340 -4.6629 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4210 -3.4620 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6637 -3.6011 2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3541 -2.1510 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7472 -3.6669 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2333 -2.1451 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 20 1 0 0 0 0
2 11 1 0 0 0 0
2 48 1 0 0 0 0
3 12 1 0 0 0 0
3 49 1 0 0 0 0
4 17 2 0 0 0 0
5 22 1 0 0 0 0
5 53 1 0 0 0 0
6 26 1 0 0 0 0
6 60 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
9 17 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
18 27 2 0 0 0 0
18 41 1 0 0 0 0
19 25 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 26 2 0 0 0 0
23 29 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 28 2 0 0 0 0
25 47 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
29 30 2 0 0 0 0
29 52 1 0 0 0 0
30 33 1 0 0 0 0
30 34 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3,5,6-tetrahydroxy-2-(2-methylbut-3-en-2-yl)-4,8-bis(3-methylbut-2-enyl)xanthen-9-one
4.2 InChl
InChI=1S/C28H32O6/c1-8-28(6,7)21-22(30)17(12-10-15(4)5)26-20(25(21)33)24(32)19-16(11-9-14(2)3)13-18(29)23(31)27(19)34-26/h8-10,13,29-31,33H,1,11-12H2,2-7H3
4.3 InChlKey
LQROIUJPZSXGEV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=C(C2=C1C(=O)C3=C(O2)C(=C(C(=C3O)C(C)(C)C=C)O)CC=C(C)C)O)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
