3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 85 0 1 0 0 0 0 0999 V2000
7.7850 1.3564 1.2088 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1643 -3.0789 -0.3650 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4167 1.6434 -0.8149 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5652 -0.1707 1.9593 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6034 0.1854 -0.5986 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1974 -1.0018 0.0480 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0653 -0.2885 -0.4228 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7201 0.7995 -0.2205 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6919 -0.7576 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4979 -2.1956 -0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2393 1.4733 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2030 0.5002 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5238 -0.4391 0.3077 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9879 -1.7984 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 1.7206 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0864 -0.2775 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1288 0.4328 -1.2423 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3019 0.3900 -2.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1534 2.0371 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0060 -1.1869 1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0894 -1.6989 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6043 -1.9312 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3918 1.0476 1.2137 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6607 2.2544 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9232 1.1024 -1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5485 -0.1145 -0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6367 -1.4489 1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8568 -0.3441 -0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0969 1.9332 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0109 -0.0618 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3715 -0.6697 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5763 -0.0671 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6579 1.4168 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8958 -0.7621 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3192 -0.1721 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3918 -3.1364 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0936 -2.3663 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7041 2.3662 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5765 1.4334 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1710 -0.5788 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5874 -2.3687 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3625 -2.0377 -1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4813 2.4070 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5435 2.2568 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9448 0.3061 -2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7672 0.4670 -2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7539 1.3096 -2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6801 -0.4320 -2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6908 2.9503 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8002 1.9313 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5435 -2.0689 1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3641 -0.3344 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0506 -1.3459 1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3299 -1.6620 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5810 -2.5813 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0993 0.9362 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0405 2.5066 -0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8850 3.1352 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6291 0.2633 -2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3167 1.9601 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9505 1.3612 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2624 0.4418 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6025 -1.1524 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5729 -2.4091 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0883 -1.5384 2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6929 -1.2941 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9349 -0.4518 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7357 0.5530 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5551 -1.2060 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0363 2.4073 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9776 2.1383 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3240 2.4528 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0374 1.6342 0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9689 0.9581 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3285 -0.6397 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3591 -1.7431 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6918 1.9021 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1536 1.9249 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7679 -1.8298 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5335 -0.6670 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4799 2.6064 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0052 -0.2967 2.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 73 1 0 0 0 0
2 22 2 0 0 0 0
3 33 1 0 0 0 0
3 81 1 0 0 0 0
4 34 1 0 0 0 0
4 82 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
7 35 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
8 25 1 0 0 0 0
9 12 2 0 0 0 0
9 22 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 40 1 0 0 0 0
14 41 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
16 23 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 26 1 0 0 0 0
17 29 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 24 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 30 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 31 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 32 2 0 0 0 0
31 76 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
4.2 InChl
InChI=1S/C30H48O4/c1-19(8-7-9-20(17-31)18-32)21-10-15-30(6)26-22(11-14-29(21,30)5)28(4)13-12-25(34)27(2,3)24(28)16-23(26)33/h9,19,21,24-25,31-32,34H,7-8,10-18H2,1-6H3/t19-,21-,24+,25+,28-,29-,30+/m1/s1
4.3 InChlKey
SFOQBXHAGFVBPZ-ISSSRCBTSA-N
4.4 Canonical SMILES
C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
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 |
| 灵芝 |
Lucid Ganoderma |
Ganoderma Lucidum seu Japonicum |
7. 相关靶点
8. 相关疾病
