3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
0.9332 -2.3565 -1.5682 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7182 -3.4174 0.3249 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0287 2.7780 1.0362 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0556 0.8327 0.6674 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4135 1.3961 -0.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9857 -0.2063 -1.8082 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3290 0.0461 0.5283 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2873 -1.0598 0.8797 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6466 -0.5173 1.1221 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9360 0.9166 -0.2689 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0165 -0.7192 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8106 -0.4012 -0.3099 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5163 0.5457 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8532 1.3514 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6299 -1.9931 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7501 -1.8426 -0.5149 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1454 -2.2951 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0925 -1.4669 -1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3348 -0.2631 -0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9350 0.1894 0.7181 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6958 1.9036 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6124 1.6381 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4942 0.2689 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0476 -1.2369 2.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6993 1.5818 -1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1378 2.1647 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9306 0.8886 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1361 -0.7621 0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6581 -0.0205 -2.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0744 -1.5612 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1014 1.4781 1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4845 -0.1122 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5763 0.3201 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5942 1.9312 -2.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5874 -0.4982 2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8035 -0.7746 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4068 2.2008 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9690 1.3579 2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0803 -2.6464 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0711 -2.1638 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9147 -2.6473 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9563 -1.1344 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6817 -2.3863 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9075 0.4684 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2166 2.8858 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6788 1.5199 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5499 0.5003 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1472 1.1224 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9087 -0.6060 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5018 -0.3464 2.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 -2.0603 2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8278 -1.4956 2.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0583 2.4669 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1978 0.9129 -2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6155 1.9337 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2027 2.6827 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6079 2.8149 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0470 -1.6391 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1698 -1.1302 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2083 -0.7798 -2.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3431 0.9618 -2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7421 -0.0559 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8952 -1.7963 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1597 -1.4641 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7685 -2.4240 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2747 2.1732 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9849 2.0381 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2144 1.2608 2.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3859 -3.1340 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2857 -0.8419 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6810 0.7330 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6384 2.2831 -2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0352 1.1769 -2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2794 2.7803 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 69 1 0 0 0 0
2 17 2 0 0 0 0
3 22 2 0 0 0 0
4 27 2 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 33 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 24 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 21 1 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 36 1 0 0 0 0
13 22 1 0 0 0 0
14 22 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 27 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 28 1 0 0 0 0
20 31 1 0 0 0 0
20 44 1 0 0 0 0
21 26 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
28 32 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 33 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4R)-4-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoate
4.2 InChl
InChI=1S/C28H40O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-17,19,29H,8-14H2,1-7H3/t15-,16-,17+,19+,26+,27-,28+/m1/s1
4.3 InChlKey
AVSUQFFHBSVWRI-NZXXOGSYSA-N
4.4 Canonical SMILES
CC(CCC(=O)OC)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)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
