3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
4.0245 -0.3149 0.6684 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3719 -2.4274 -0.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4866 -1.6035 0.2958 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0898 1.2898 -0.3640 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2090 1.8975 0.3537 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4416 -0.0789 0.3566 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3664 0.8688 0.2562 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8343 -0.7489 -0.0119 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6093 1.6374 0.7209 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9651 0.3391 0.0928 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3056 2.2425 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9027 3.1096 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2348 -1.0585 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0419 -0.4392 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3604 3.0700 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6296 1.6229 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8225 1.0908 -1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0827 2.3209 1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9161 1.0457 0.2014 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1343 -1.8635 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4181 -0.1937 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8097 -1.4536 -1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6048 -2.0734 1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5268 -1.6495 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9462 0.9788 -1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1091 1.8225 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8589 -0.1038 -1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4355 0.6122 0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7405 -0.2792 -1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2649 -1.1757 -0.4571 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2648 -2.2500 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5552 -3.1742 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7683 -3.0605 1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5850 0.1867 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4772 0.6019 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 1.6365 1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9563 0.6467 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1233 3.1642 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4518 2.5463 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9386 3.0275 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4183 4.0630 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4731 -1.9532 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0129 -1.4052 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9052 -0.2759 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8383 -1.1771 0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0382 3.3852 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4915 3.7851 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6113 1.4369 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4165 2.3689 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5178 2.0229 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7092 0.7896 -2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0632 0.3365 -2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8121 2.6573 2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5053 1.5200 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7715 3.1709 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6211 -1.6439 1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7106 -2.8192 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6258 -2.1773 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8911 -2.0265 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9148 -0.7644 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7845 -3.1270 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8735 -1.4955 2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4325 1.8530 -1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9863 0.8853 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1332 2.8602 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0564 1.3500 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0893 1.8235 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8788 0.9309 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2132 -0.6816 -2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8736 -0.4988 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4533 1.6670 0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4506 0.2159 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2044 0.5635 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5465 -0.7028 -2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8106 -0.0528 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3069 -1.6310 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0363 -2.6356 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6417 -3.6477 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2566 -3.9656 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8085 -3.5436 0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6562 -2.4302 2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4925 -3.8380 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1289 -2.2927 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 30 1 0 0 0 0
2 24 2 0 0 0 0
3 31 1 0 0 0 0
3 83 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 17 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 36 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
10 37 1 0 0 0 0
11 16 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
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
20 23 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 24 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 24 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
25 29 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 30 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 31 1 0 0 0 0
30 76 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C30H50O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21+,22-,24+,27+,28-,29-,30+/m1/s1
4.3 InChlKey
XSQYWMLMQVUWSF-FXFLHSNUSA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@@]5(CC[C@H](O5)C(C)(C)O)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 |
| 没药 |
Myrrh |
Resi myrrhae;Myrrha |
7. 相关靶点
8. 相关疾病
