3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
1.1811 2.5314 0.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9800 -3.3672 0.5941 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 2.5657 -0.1774 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4145 -3.3542 -0.3797 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1418 0.7750 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1046 3.8845 -1.1256 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8958 -1.7165 -0.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8338 0.1882 -1.2246 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1303 0.1009 0.4705 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4451 -1.1123 -0.2587 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6461 -0.2127 0.3121 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2586 0.3297 0.0609 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0553 -1.0123 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6448 1.3761 -0.2173 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9731 -1.0400 -0.2175 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7164 0.1754 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7301 -1.7169 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3183 -2.2144 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6265 0.5948 1.1574 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5275 -1.0387 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7817 0.1728 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8825 1.4577 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2679 -2.1759 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8320 1.3587 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6971 -1.2257 -1.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8640 -2.2704 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5236 0.8536 1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2644 1.1092 -1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0705 0.3379 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0646 0.0950 0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4744 2.0867 0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1728 -2.0589 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9904 -1.3961 1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4970 0.1500 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8294 3.7307 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8843 -0.4185 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4652 4.8558 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1463 -2.3992 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8872 -0.0572 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9482 1.3909 -1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8018 -1.2325 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4366 -2.2326 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9693 -1.9123 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4303 0.4485 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2913 0.2629 2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2451 1.0393 2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1147 -0.7150 2.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7643 -3.1316 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2294 -2.0425 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8029 2.3682 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1995 1.3953 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2581 -2.1522 -2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2487 -0.4011 -2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7581 -1.2708 -2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9371 1.7525 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2599 0.1132 2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5676 1.1416 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2677 0.5381 -2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7609 2.0628 -1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7617 0.6962 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1676 -0.9249 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4477 2.5723 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2687 2.2994 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8623 2.5779 1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2668 -2.0309 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8511 -3.0817 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9174 -1.8453 -2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0832 -1.3513 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5945 -0.7150 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6957 -2.4133 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8443 -0.4212 -1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5052 1.1853 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9872 5.7974 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 4.7155 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5297 4.9101 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4390 -2.4448 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9172 -1.9004 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0196 -3.4188 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 35 1 0 0 0 0
2 18 2 0 0 0 0
3 22 2 0 0 0 0
4 26 2 0 0 0 0
5 29 2 0 0 0 0
6 35 2 0 0 0 0
7 36 1 0 0 0 0
7 38 1 0 0 0 0
8 36 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 25 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
12 27 1 0 0 0 0
13 16 2 0 0 0 0
13 26 1 0 0 0 0
14 22 1 0 0 0 0
14 40 1 0 0 0 0
15 20 1 0 0 0 0
15 23 1 0 0 0 0
15 41 1 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 44 1 0 0 0 0
20 29 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
23 26 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 28 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
30 34 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
34 36 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
35 37 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4R)-4-[(5R,10S,12S,13R,14R,17R)-12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
4.2 InChl
InChI=1S/C30H40O8/c1-15(9-10-22(35)37-8)17-13-21(34)30(7)23-18(32)14-19-27(3,4)20(33)11-12-28(19,5)24(23)25(36)26(29(17,30)6)38-16(2)31/h15,17,19,26H,9-14H2,1-8H3/t15-,17-,19+,26-,28+,29+,30+/m1/s1
4.3 InChlKey
JOFJXWXVPFAZPK-XULWGOJYSA-N
4.4 Canonical SMILES
CC(CCC(=O)OC)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)OC(=O)C)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)OC(=O)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 |
| 灵芝 |
Lucid Ganoderma |
Ganoderma Lucidum seu Japonicum |
7. 相关靶点
8. 相关疾病
