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
-7.9544 0.5981 -1.2312 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5047 0.0822 0.9382 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2440 -1.0598 0.2172 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7577 -1.0254 0.4557 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3130 0.3379 -0.0712 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8760 0.4361 0.0872 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9553 -0.2837 0.5394 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0042 1.4128 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4979 -0.7912 -0.6547 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5316 1.5469 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5411 -2.3076 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4603 -2.2119 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0001 -1.8222 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9812 -2.1276 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4166 1.7243 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3327 0.0790 2.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0697 0.4201 1.3002 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0310 -0.7551 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2762 0.4736 1.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9438 1.7778 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5357 0.5344 -1.3336 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4458 -0.0851 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9311 1.9388 1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6714 0.0978 -0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0555 -0.3933 -1.1792 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2532 0.1896 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1604 -0.1407 -2.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5963 -0.3656 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3065 1.7196 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0970 -0.9402 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9474 -1.1108 1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1110 0.3559 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0436 -0.0541 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2562 1.4937 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4278 2.2820 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1714 -0.7377 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7803 1.6918 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8326 2.4652 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4312 -3.1093 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2127 -2.7008 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1263 -3.1537 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1796 -2.2540 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4310 -2.1323 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6031 -2.2752 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4195 -2.9555 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2916 -2.2715 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0119 1.7940 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0730 2.6184 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8285 0.9379 2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7156 0.1330 2.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7479 -0.8212 2.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0163 0.1825 2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4170 -1.6089 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4538 -0.8735 0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9199 1.3896 2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3603 0.4531 1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8739 -0.3697 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3736 1.9203 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2494 2.6660 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2849 0.5301 -2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2078 0.4588 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5754 -1.1423 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8800 2.4290 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2057 2.3505 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6752 2.2410 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9237 -0.4669 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5403 1.1510 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1888 0.5854 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0756 -1.4832 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1566 -0.1467 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0641 -0.5897 -3.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1655 0.9286 -2.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3092 -0.5891 -3.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3992 -0.0858 -0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5719 -1.4589 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8655 0.0238 -1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4412 2.1284 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1469 2.0669 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3981 2.1546 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 68 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 32 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 20 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 52 1 0 0 0 0
18 21 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 21 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 60 1 0 0 0 0
22 24 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 25 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 69 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
28 76 1 0 0 0 0
29 77 1 0 0 0 0
29 78 1 0 0 0 0
29 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1
4.3 InChlKey
ARYTXMNEANMLMU-ATEDBJNTSA-N
4.4 Canonical SMILES
CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)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 |
| 高粱 |
Sorghum |
Sorghum vulgare |
7. 相关靶点
8. 相关疾病
