3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
7.3754 -0.9419 -1.9529 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3271 -1.5874 0.7780 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4326 0.1540 -2.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5223 -0.0828 0.6797 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2799 1.0968 0.0359 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9823 0.3806 0.4660 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4320 2.3093 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9205 1.9010 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7750 0.8837 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7990 -0.7509 0.2394 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1264 -1.3878 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2646 -0.5112 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5665 0.5362 -0.2426 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0568 -0.3291 1.2807 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2459 -0.2530 2.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1097 1.2437 -1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3810 -1.5248 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1256 0.4397 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1002 1.7733 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2813 -1.9419 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6091 1.9032 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0204 -1.0950 1.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7904 -2.1278 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4750 0.2016 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4876 -0.8732 -1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0089 -1.8362 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6267 1.6075 -1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9191 0.5074 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9078 0.1119 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2683 0.7052 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4696 0.0952 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5466 -1.3826 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7893 0.7755 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2146 0.2394 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3077 3.2334 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0532 2.5126 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5105 2.4499 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3167 2.1590 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4922 -2.2666 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5285 -1.4475 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2083 0.6944 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8945 -0.1759 2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7211 -1.1520 2.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8192 -0.3470 2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6162 0.5931 2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9265 1.4177 -1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4687 0.3701 -2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6835 2.1055 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7296 -2.5463 -0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4399 1.7508 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5118 2.6824 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9399 -1.7939 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8415 -2.8851 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2191 2.9095 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7499 -0.2685 2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0471 -1.3780 1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4032 -1.9525 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1787 -2.4108 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0459 -2.9385 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5429 1.2470 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1970 -0.3456 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9481 -2.3119 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8692 -2.0640 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2368 -2.3364 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4744 2.5809 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1151 1.6165 -2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7008 1.5237 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7404 -0.3461 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9978 0.5018 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7039 1.4216 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8511 -0.9165 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2169 0.6801 -1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2595 1.7741 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5803 -1.8575 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0223 -1.9134 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6646 1.8391 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4439 0.6960 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3861 -2.5479 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8580 0.2660 -2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 32 1 0 0 0 0
2 78 1 0 0 0 0
3 33 1 0 0 0 0
3 79 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 12 1 0 0 0 0
9 21 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
10 22 1 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 17 2 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 41 1 0 0 0 0
14 24 1 0 0 0 0
14 26 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
18 25 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 23 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 25 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 29 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 30 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 31 2 0 0 0 0
30 73 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,10S,13R,14R,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C30H46O3/c1-20(8-7-9-21(18-31)19-32)22-12-16-30(6)24-10-11-25-27(2,3)26(33)14-15-28(25,4)23(24)13-17-29(22,30)5/h9-10,13,20,22,25,31-32H,7-8,11-12,14-19H2,1-6H3/t20-,22-,25+,28-,29-,30+/m1/s1
4.3 InChlKey
JVGJXXNUVVQEIG-MCKXIFHVSA-N
4.4 Canonical SMILES
CC(CCC=C(CO)CO)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
4.5 lsomeric SMILES
C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)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 |
| 芥子 |
Mustard Seed |
Semen Sipis |
| 灵芝 |
Lucid Ganoderma |
Ganoderma Lucidum seu Japonicum |
7. 相关靶点
8. 相关疾病
