3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
0.7639 -1.8156 0.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1319 -0.8399 0.8783 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7123 1.5268 0.7316 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1923 2.6254 0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1142 1.9221 1.7993 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7759 2.6506 -1.1495 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5283 3.0648 1.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1043 -4.0560 0.7111 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3074 -2.5299 -1.7759 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5894 -1.5860 -2.6338 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5009 -2.1081 -0.2914 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0897 -0.1311 -2.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 -1.0314 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6770 0.7351 -1.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2948 0.3705 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6395 -2.8950 -2.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -2.1477 -4.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0305 0.9386 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8451 -1.4823 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3547 1.2755 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9387 1.3200 -1.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6766 1.7335 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8413 -0.5597 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6030 0.7848 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5558 2.1024 -0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9242 2.3088 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4657 -2.8890 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6800 0.4894 0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7552 -2.4257 1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4506 3.2080 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4616 0.9837 2.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7375 -1.7205 0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9210 1.8737 -0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2543 4.4641 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9377 -2.7151 2.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9967 -3.4445 3.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2594 -3.4727 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5866 -1.5885 -2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8959 -2.9965 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0035 -0.0708 -2.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3923 0.3085 -3.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2524 -2.0133 -2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2195 -3.5748 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4774 -3.4195 -3.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5930 -1.5903 -4.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1034 -2.0720 -4.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1122 -3.1975 -4.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0702 -2.5427 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4461 1.1555 -2.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5041 0.5912 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0749 0.6223 2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1959 4.2701 -1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5113 3.1158 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8391 2.7410 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0254 1.2885 3.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5438 0.9683 2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1114 -0.0194 2.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9581 -2.3290 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3300 -0.7621 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6815 -1.5241 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8151 2.4560 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9428 0.9452 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9252 1.6485 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1841 4.6485 1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5962 4.9159 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7972 4.9257 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8760 -2.4122 3.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9560 -2.9282 4.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3606 -4.4610 3.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9703 -3.4959 3.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 27 1 0 0 0 0
2 23 1 0 0 0 0
2 28 1 0 0 0 0
3 24 1 0 0 0 0
3 28 1 0 0 0 0
4 20 1 0 0 0 0
4 30 1 0 0 0 0
5 22 1 0 0 0 0
5 31 1 0 0 0 0
6 25 1 0 0 0 0
6 33 1 0 0 0 0
7 26 1 0 0 0 0
7 34 1 0 0 0 0
8 27 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
14 18 1 0 0 0 0
14 21 2 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
19 48 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
25 26 2 0 0 0 0
27 29 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 32 1 0 0 0 0
29 35 2 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 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
35 36 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(9S,10S,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-19(30-5)24(31-6)26(32-7)21(17)22-18(23)12-20-25(27(22)33-8)35-13-34-20/h9,11-12,15-16,23H,10,13H2,1-8H3/b14-9-/t15-,16-,23+/m0/s1
4.3 InChlKey
PZUDCPSZWPLXKT-XXDSNBTQSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C(C(CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H](CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C
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 |
| 北五味子 |
Schisandrae Chinensis Fructus |
- |
| 五味子 |
Chinese Magnoliavine Equivalent plant: Schisandra |
Schisandra chinensis |
7. 相关靶点
8. 相关疾病
