3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
-0.3509 -3.2443 0.6823 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1027 2.8682 0.4685 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9245 0.3106 1.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5196 1.4571 -1.5687 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1926 -2.0894 -0.4467 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5772 -0.4887 -1.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4501 0.3537 -0.0543 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3671 -0.8570 0.5022 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8910 -0.0190 0.3707 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5018 -2.0294 -0.0352 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8222 -0.6984 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9505 0.6871 -0.2883 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9618 -1.5395 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0911 1.6335 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4411 0.5137 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6822 -0.7025 -0.1042 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5352 -1.9737 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0278 0.7482 -0.2941 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9391 -1.7905 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3836 0.5026 -1.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4279 -0.9609 2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 1.7493 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2386 -0.7423 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6928 1.6779 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9641 1.2333 -1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1924 1.7669 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8614 0.4213 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3996 0.2831 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8630 2.2510 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7924 -2.0581 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7344 -0.6739 -1.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5642 1.0245 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7925 1.2393 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4280 -0.0943 0.8458 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6485 0.1184 1.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8060 -0.8779 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9894 0.1361 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2862 -2.2434 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4999 -2.0456 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4997 -1.7665 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1211 1.7005 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3224 2.5269 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5358 -0.9531 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5958 -2.6128 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9542 -2.5238 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0201 0.5828 -1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4461 -2.7580 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8841 -1.5427 -1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6420 0.5427 -1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8747 -0.3251 -2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8645 1.4231 -1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9072 -0.0910 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5583 -1.0657 2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0172 -1.8328 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5189 1.3868 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3163 2.6978 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9638 1.4582 -2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4975 0.5434 -2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4076 2.1762 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6379 2.4270 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4181 2.2010 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5549 -0.7828 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4461 0.4370 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7458 -3.1457 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1503 2.7003 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5629 2.4645 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7897 2.8082 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4739 -2.1783 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4708 -2.9409 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8892 -2.0721 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2340 -1.4082 -2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6146 0.3128 -2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8105 -0.8837 -1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4955 1.8179 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5030 1.8532 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7004 -0.6880 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4170 0.7101 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0997 -0.8419 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3695 0.6391 2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4417 -2.5938 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 64 1 0 0 0 0
2 22 2 0 0 0 0
3 27 2 0 0 0 0
4 32 2 0 0 0 0
5 36 1 0 0 0 0
5 80 1 0 0 0 0
6 36 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 20 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 38 1 0 0 0 0
11 15 2 0 0 0 0
11 17 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 25 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 22 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 22 1 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
23 27 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
24 26 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 27 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
28 32 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
34 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
4.2 InChl
InChI=1S/C30H44O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)19-8-9-22-27(3,4)23(33)10-11-28(22,5)25(19)21(32)15-29(20,30)6/h16-17,20,22,24,34H,8-15H2,1-7H3,(H,35,36)/t16-,17-,20-,22+,24+,28+,29-,30-/m1/s1
4.3 InChlKey
XRXBNTYHQXKSAO-WRRQQOFWSA-N
4.4 Canonical SMILES
CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)O
4.5 lsomeric SMILES
C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O
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
