3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 72 0 1 0 0 0 0 0999 V2000
-2.2764 -0.2482 1.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2844 -0.5713 -0.9134 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0351 0.0805 -1.2408 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8318 0.0927 -0.0827 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4284 -1.5764 -0.0346 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3100 -0.6758 -0.6037 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2045 0.1898 0.3607 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8190 -0.0872 -0.5990 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1797 0.0537 0.8360 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7431 -0.1370 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5861 0.3093 1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1531 0.8624 1.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9325 -0.6157 -2.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2076 0.7907 0.7659 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2441 -0.1247 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7419 1.2557 -1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4189 -0.9792 -2.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2507 -2.1785 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8985 -1.3037 1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5293 0.9727 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1223 -1.4658 1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2574 2.0172 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6263 2.1982 -1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2991 -0.0882 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3299 3.0280 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3813 -1.0662 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4418 -0.1847 0.1037 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8004 -0.8758 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1063 -0.3992 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0802 0.7269 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1636 1.2141 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2012 -0.7973 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1754 0.9991 2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6125 -0.6493 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7687 0.8985 2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2010 1.9057 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8536 0.3927 -2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3747 -1.2732 -2.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4757 1.0847 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2917 -0.4490 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2309 0.9077 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6736 1.0129 -2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6575 1.8407 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5791 -2.0407 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7860 -0.8220 -3.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3077 -2.6356 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0230 -2.7797 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3713 -2.3496 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4402 -2.0259 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2124 -1.1692 2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7834 -1.7678 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3507 0.9440 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2556 1.9697 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6098 0.8561 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7329 -1.5236 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2126 -1.5671 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7738 -2.3420 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5706 3.0944 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2690 3.8976 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 3.3899 1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3233 2.5860 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7642 -1.5135 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0565 -1.8873 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5078 0.7839 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9766 -1.3954 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8543 -1.5980 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9577 -0.7691 -1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0030 1.4148 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0972 0.3255 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8829 1.2481 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 26 1 0 0 0 0
2 24 2 0 0 0 0
3 27 1 0 0 0 0
3 67 1 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 29 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 23 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 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 49 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
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 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 27 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 28 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 30 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S)-3-acetyloxy-2-hydroxypropyl] (1R,4bS,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate
4.2 InChl
InChI=1S/C25H40O5/c1-16-8-9-20-24(5)12-7-11-23(3,4)19(24)10-13-25(20,6)21(16)22(28)30-15-18(27)14-29-17(2)26/h8,18-21,27H,7,9-15H2,1-6H3/t18-,19?,20?,21-,24-,25+/m0/s1
4.3 InChlKey
DYTUXZFSCGIMIU-HBARWRJBSA-N
4.4 Canonical SMILES
CC1=CCC2[C@]([C@@H]1C(=O)OC[C@H](COC(=O)C)O)(CCC3[C@@]2(CCCC3(C)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
7. 相关靶点
8. 相关疾病
