3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
7.0875 -1.6091 1.6365 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3185 0.8949 0.0641 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4463 -1.5945 0.2121 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6658 0.9630 -0.1843 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0229 -0.2228 -0.9386 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1614 0.6800 -0.4591 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7179 -0.1698 -2.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1719 0.2133 -1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5389 -0.0535 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6511 0.5280 0.5148 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2387 0.9186 1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0994 0.4212 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3091 -0.5631 -0.4097 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1384 1.8187 -0.1934 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2838 2.3667 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2530 -1.6378 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2679 0.8125 1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8588 -0.7787 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8215 -0.4030 -1.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3264 -0.3652 -1.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1470 0.2777 1.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9862 1.9840 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5711 1.3851 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6609 0.2316 2.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2525 -0.8177 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0341 2.2677 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7280 0.2783 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2327 -2.1496 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0457 0.1239 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4925 -0.2454 -0.1934 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0602 -1.4703 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0180 -1.3069 2.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3732 -2.7778 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4403 -0.1675 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6852 -1.1196 -2.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2888 0.5906 -2.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5141 0.9957 -2.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8377 -0.6480 -2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6997 0.0855 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5194 1.8317 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8777 -1.5161 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9094 2.6844 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6805 3.1807 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7973 2.5264 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 2.5184 -1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2460 -2.4107 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1198 -1.7452 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3147 -1.9019 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6684 1.1617 2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1495 -1.2590 -2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2269 0.4939 -2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8861 -0.6949 -2.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7330 -0.6726 2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7864 1.0601 2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4409 2.6994 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0400 2.2310 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7096 2.2042 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2463 2.2215 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6472 1.2194 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9200 -0.0187 3.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1264 1.1957 1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2028 2.9565 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9504 1.4257 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9312 2.8300 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4949 0.3617 -2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6417 1.2677 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7902 0.0130 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0532 -2.1743 -1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2947 -2.3812 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6614 -2.9635 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4103 -0.7323 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9756 0.3126 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5570 -0.4266 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2295 0.6537 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9949 -1.3014 2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5160 -0.3825 2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5590 -2.1248 2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8857 -3.6398 0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4141 -2.9195 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3252 -2.8052 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4979 -1.7209 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 30 1 0 0 0 0
2 74 1 0 0 0 0
3 31 1 0 0 0 0
3 81 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 20 2 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 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 23 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 20 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
21 24 1 0 0 0 0
21 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 29 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 25 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 1 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 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-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/C30H48O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h10,14,19-20,23,25,32-33H,9,11-13,15-18H2,1-8H3/t19-,20-,23+,25+,28-,29-,30+/m1/s1
4.3 InChlKey
AAJIHHYEPHRIET-XEFAKFPISA-N
4.4 Canonical SMILES
CC(CCC(C(C)(C)O)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
4.5 lsomeric SMILES
C[C@H](CC[C@@H](C(C)(C)O)O)[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
