3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 78 0 1 0 0 0 0 0999 V2000
-5.3592 0.6532 1.6030 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8288 -0.7785 1.0184 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8512 1.8642 -0.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4728 0.5938 -2.3105 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0867 -1.5749 0.7896 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2440 -0.6091 0.2364 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3153 4.0653 -0.7787 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7795 -4.0402 1.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3546 0.6013 1.9291 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0214 1.0617 -1.2822 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9561 1.9152 1.0249 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6232 2.1082 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0705 -0.6317 -0.2117 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5253 1.3778 -1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5123 0.6884 -0.8942 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7772 1.6963 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4403 1.9337 0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2180 -0.2992 -0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2963 1.7147 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6116 -0.6297 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4369 3.0106 1.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3753 -0.4205 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8943 0.7678 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3154 -1.8869 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8263 0.5767 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4914 1.7620 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9793 -0.0663 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5700 0.5473 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2374 -1.4541 -1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6307 2.9072 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7630 2.9334 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5708 -1.6748 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9672 1.5641 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1285 -3.1265 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1172 -0.1414 1.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4246 -2.7069 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5936 -2.8165 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1346 1.4933 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2083 0.6473 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2754 -4.1418 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3730 -4.1177 -1.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1328 -5.3666 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5475 1.0943 -2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4529 3.1181 -0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7089 1.9614 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4426 2.2467 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0424 0.5370 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8842 2.1174 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1513 4.0093 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5275 2.9800 2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0260 2.8648 2.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6888 -1.8716 -1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3547 -1.9029 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1097 -1.3834 -2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2807 3.8658 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6994 -1.7641 2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6020 0.2441 -2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9055 2.2343 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7800 -3.2297 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1630 -0.7952 2.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4386 -3.5906 -1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9848 2.1115 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2049 -0.4840 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2731 3.9239 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0131 -3.1158 -1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4728 -4.7153 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8854 -4.5457 -2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1185 -5.4329 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3369 -6.2686 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8304 -5.3508 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7669 -4.7165 0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0053 1.2084 1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 22 1 0 0 0 0
2 13 1 0 0 0 0
2 27 1 0 0 0 0
3 15 1 0 0 0 0
3 26 1 0 0 0 0
4 15 1 0 0 0 0
4 57 1 0 0 0 0
5 20 2 0 0 0 0
6 28 1 0 0 0 0
6 63 1 0 0 0 0
7 30 1 0 0 0 0
7 64 1 0 0 0 0
8 37 1 0 0 0 0
8 71 1 0 0 0 0
9 39 1 0 0 0 0
9 72 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 43 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 15 1 0 0 0 0
13 20 1 0 0 0 0
13 24 1 0 0 0 0
14 16 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 23 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 48 1 0 0 0 0
18 22 2 0 0 0 0
18 29 1 0 0 0 0
19 28 2 0 0 0 0
19 30 1 0 0 0 0
20 25 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 32 1 0 0 0 0
23 27 2 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
26 31 1 0 0 0 0
27 35 1 0 0 0 0
29 36 2 0 0 0 0
29 54 1 0 0 0 0
30 31 2 0 0 0 0
31 55 1 0 0 0 0
32 37 2 0 0 0 0
32 56 1 0 0 0 0
33 38 2 0 0 0 0
33 58 1 0 0 0 0
34 40 2 0 0 0 0
34 59 1 0 0 0 0
35 39 2 0 0 0 0
35 60 1 0 0 0 0
36 37 1 0 0 0 0
36 61 1 0 0 0 0
38 39 1 0 0 0 0
38 62 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
41 65 1 0 0 0 0
41 66 1 0 0 0 0
41 67 1 0 0 0 0
42 68 1 0 0 0 0
42 69 1 0 0 0 0
42 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3,5a,8-tetrahydroxy-2-(5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-11-yl)-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
4.2 InChl
InChI=1S/C33H30O9/c1-16(2)8-9-32-30(38)28-26(42-33(32,39)22-7-5-20(35)12-25(22)41-32)13-23(36)27(29(28)37)18-10-17-14-31(3,15-18)40-24-11-19(34)4-6-21(17)24/h4-8,11-13,15,17,34-37,39H,9-10,14H2,1-3H3
4.3 InChlKey
UIIUFSXWGFBRFW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC12C(=O)C3=C(C=C(C(=C3O)C4=CC5(CC(C4)C6=C(O5)C=C(C=C6)O)C)O)OC1(C7=C(O2)C=C(C=C7)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 华桑 |
Chinese Mulberry |
Morus cathayana |
| 桑白皮 |
Cortex Mori |
- |
7. 相关靶点
8. 相关疾病
