3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
-0.6345 -1.9601 -0.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1023 0.4456 1.7913 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2651 -3.8991 1.5643 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3651 2.3004 1.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7670 3.0712 -1.0750 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4584 2.4861 1.0885 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2566 -3.0295 1.2192 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9952 -0.6798 0.7494 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0211 1.7493 1.6449 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -1.7370 -2.7615 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2096 -0.5663 -3.3571 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6856 -1.8746 -1.2086 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2425 0.8429 -2.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5368 -0.8378 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6092 1.3027 -1.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 0.9126 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0372 0.4062 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1551 -3.0907 -3.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1839 -0.5784 -4.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1004 -2.5099 1.2156 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1199 -1.6790 2.5442 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2960 1.0914 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7793 2.0299 -2.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8780 -1.1745 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6979 -2.5379 0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8962 1.2590 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2721 -0.1521 2.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3977 1.8785 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6247 2.3389 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7086 -0.3136 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2146 0.9023 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2068 -2.1609 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2306 -2.1598 3.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2293 3.0468 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6579 3.5789 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9785 -0.3035 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0382 1.6017 3.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6757 -1.6050 -3.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2572 -0.7311 -3.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1628 -2.8467 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1223 1.5793 -3.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3126 0.8740 -2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9143 -3.2366 -3.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6945 -3.9284 -2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3348 -3.1663 -4.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8428 -0.5349 -5.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7339 0.2775 -5.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6677 -1.4710 -5.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1684 -1.8516 3.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0149 2.3417 -3.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2755 -2.1311 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1964 0.0358 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3952 0.3216 3.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1960 -2.2566 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1964 -2.8579 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1063 -1.1514 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0992 -3.2089 3.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2219 -2.0457 3.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2187 -1.5809 4.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6168 -4.1195 2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2982 4.0770 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2285 2.5969 0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9824 4.3872 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4481 3.3097 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6878 3.9395 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0216 0.7855 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7610 -0.7631 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9517 -0.6614 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7183 2.3512 3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4015 0.6077 3.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0397 1.7672 3.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 27 1 0 0 0 0
3 20 1 0 0 0 0
3 60 1 0 0 0 0
4 28 1 0 0 0 0
4 34 1 0 0 0 0
5 29 1 0 0 0 0
5 34 1 0 0 0 0
6 26 1 0 0 0 0
6 35 1 0 0 0 0
7 25 2 0 0 0 0
8 30 1 0 0 0 0
8 36 1 0 0 0 0
9 31 1 0 0 0 0
9 37 1 0 0 0 0
10 11 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 19 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
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 24 2 0 0 0 0
15 16 1 0 0 0 0
15 23 2 0 0 0 0
16 17 1 0 0 0 0
16 22 2 0 0 0 0
17 26 2 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
20 32 1 0 0 0 0
21 27 1 0 0 0 0
21 33 1 0 0 0 0
21 49 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
23 50 1 0 0 0 0
24 30 1 0 0 0 0
24 51 1 0 0 0 0
26 31 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 29 2 0 0 0 0
30 31 2 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
12-hydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.03,7.08,22.016,21]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one
4.2 InChl
InChI=1S/C28H34O9/c1-13-8-16-9-19-24(36-12-35-19)26-20(16)21-17(10-18(31-5)23(32-6)25(21)33-7)22(15(13)3)37-27(29)28(4,30)14(2)11-34-26/h9-10,13-15,22,30H,8,11-12H2,1-7H3
4.3 InChlKey
MLGBLGQFPHASJN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC2=CC3=C(C4=C2C5=C(C(=C(C=C5C(C1C)OC(=O)C(C(CO4)C)(C)O)OC)OC)OC)OCO3
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 |
| 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
