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
-1.0683 1.6708 0.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8234 -2.9426 -1.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7249 -3.2791 1.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2747 -2.0341 1.7508 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0641 -2.5711 -0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8212 1.1949 0.8787 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4815 -1.5419 0.6690 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5460 3.8674 0.8077 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0410 2.5023 -1.7656 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8878 1.5303 -2.6428 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1664 2.0666 -0.2858 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3179 0.1031 -2.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2536 1.0312 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8749 -0.8117 -1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2749 2.9420 -2.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0704 -0.3678 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2216 -1.0026 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1237 2.1050 -4.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1062 -1.4504 -1.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5319 1.5232 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8230 -1.8424 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1785 -1.2115 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6504 -2.2598 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0256 -2.4505 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6078 0.6699 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4317 -0.7006 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8313 2.6784 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8644 -3.5885 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0809 2.1103 1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6764 -1.1370 2.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3481 -3.1120 -1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7066 1.4979 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6796 -1.9953 2.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0272 1.3779 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2651 2.3374 2.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3613 3.0906 3.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6541 3.4151 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8852 1.4772 -2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5122 2.9636 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7769 0.0943 -2.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5902 -0.3321 -3.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9302 2.0941 -2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8193 3.6374 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0918 3.4743 -3.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8838 1.5187 -4.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2124 2.0840 -4.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4838 3.1377 -3.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6225 -1.3042 -2.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6951 2.5967 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7743 -3.2718 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9043 -4.6733 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1866 -1.4442 3.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7603 -1.1762 2.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3682 -0.1134 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1183 -4.1809 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4086 -2.9903 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7348 -2.6409 -2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6309 1.9035 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2630 2.2493 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9473 0.5933 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8042 -2.5498 2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8828 -1.1512 2.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5443 -2.6644 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2834 1.9979 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5721 0.4515 0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9576 1.1187 1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1761 1.9570 3.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2755 2.5412 4.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7872 4.0740 3.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3450 3.2220 3.2707 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 21 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 32 1 0 0 0 0
7 26 1 0 0 0 0
7 33 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 15 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 18 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 16 1 0 0 0 0
13 20 2 0 0 0 0
14 17 1 0 0 0 0
14 19 2 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 22 2 0 0 0 0
17 21 2 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 23 1 0 0 0 0
19 48 1 0 0 0 0
20 25 1 0 0 0 0
20 49 1 0 0 0 0
21 24 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 34 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
[(8R,9S,10S)-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-8-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-20-25(35-13-34-20)26(32-7)21(17)22-18(23)12-19(30-5)24(31-6)27(22)33-8/h9,11-12,15-16,23H,10,13H2,1-8H3/b14-9-/t15-,16-,23+/m0/s1
4.3 InChlKey
PLKFSXFJGNZAER-XXDSNBTQSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C(C(CC2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)C)C
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H](CC2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)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 |
- |
| 长梗南五味子 |
Longpeduncle Kadsura |
Kadsura peltigera [Syn. Kadsura longipedunculata ] |
| 五味子 |
Chinese Magnoliavine Equivalent plant: Schisandra |
Schisandra chinensis |
7. 相关靶点
8. 相关疾病
