3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
7.5145 1.4710 1.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8870 -3.0998 0.0366 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0963 0.1970 1.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8434 0.1207 -0.7007 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0684 -0.9730 0.1191 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3132 -0.3154 -0.4959 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4765 0.7520 -0.3102 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4316 -0.7630 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7598 -2.2452 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9535 0.4872 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4831 1.4944 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2566 -0.4087 0.3992 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2434 -1.8551 -0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0411 1.7247 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8171 -0.2388 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3516 0.2950 -1.4297 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5068 0.1151 -2.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9035 2.0877 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3070 -0.9467 1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8267 -1.7562 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3365 -1.9571 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1186 1.1749 1.1379 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4119 2.2973 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7153 0.8467 -1.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7792 -0.2150 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3371 -1.2858 1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6157 -0.4911 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3198 1.8231 -1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2763 0.1262 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6829 -0.3641 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7595 0.3850 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8155 1.8735 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0371 -0.3564 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5920 -0.0570 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6748 -3.1031 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3352 -2.5534 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8437 1.5990 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9308 2.3242 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8799 -0.4040 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 -2.2258 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8640 -2.3185 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2874 2.3789 0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2650 2.2905 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1372 0.0275 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8784 -0.7809 -2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9426 0.9771 -2.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5673 0.1562 -2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5269 2.1256 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4585 2.9419 -0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3004 -2.5765 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0907 -1.8658 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3590 -1.0588 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0586 -0.0259 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2260 -1.7762 2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8022 1.2092 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8157 2.4094 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6311 3.2520 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4271 -0.0695 -2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1241 1.6576 -2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7503 1.0625 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8250 -1.3000 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4640 0.2210 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3890 -1.1055 1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7674 -1.2427 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2754 -2.3074 1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3190 -1.4249 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5166 0.3160 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6888 -0.5816 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2514 2.2554 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2099 2.1705 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5348 2.2589 -1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7890 1.6229 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6576 -0.3758 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1901 1.1962 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7922 -1.4455 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8971 2.3752 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0117 2.1482 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6207 2.2827 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9846 -1.4518 0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 72 1 0 0 0 0
2 21 2 0 0 0 0
3 33 2 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 17 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 24 1 0 0 0 0
8 10 2 0 0 0 0
8 21 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 22 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 25 1 0 0 0 0
16 28 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 23 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 29 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 30 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 31 2 0 0 0 0
30 75 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal
4.2 InChl
InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,24-25,33H,8,10-17H2,1-7H3/b19-9+/t20-,21-,24+,25+,28-,29-,30+/m1/s1
4.3 InChlKey
PIOYBULRRJNPSG-GPEQXWBKSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C=O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C
4.5 lsomeric SMILES
C[C@H](CC/C=C(\C)/C=O)[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
4.6 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
