3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 1 0 0 0 0 0999 V2000
-2.8101 -0.0053 -1.7464 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0084 -2.1067 -0.5656 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4997 2.0238 -0.1272 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7627 -3.8004 0.8129 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3682 2.4266 1.9754 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6574 0.7996 -0.0733 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1480 0.5382 -0.4762 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3633 -0.5304 0.3726 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4007 -0.5799 -0.0224 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9902 -0.8380 -0.4005 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2212 -1.8256 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9513 -0.4959 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6730 -1.6078 0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3045 1.8172 -0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3271 1.6731 -1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8469 0.4175 -0.7602 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9847 1.4992 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5559 0.8130 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7563 1.5848 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7835 1.3322 -1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0855 -0.0851 1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8457 -1.9608 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6402 -1.6913 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3286 -0.5953 1.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6679 1.0062 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8971 -3.0705 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3093 2.6626 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0769 -3.1113 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1289 3.7103 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2238 0.0900 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3078 -0.9807 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6916 -1.2485 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7674 -2.5535 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2317 -2.2995 -0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7096 -1.3146 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1823 -2.5766 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0690 2.3072 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8556 2.5562 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7724 1.5872 -2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2668 2.7345 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7239 1.1650 -2.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5538 2.4233 -1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5878 1.5972 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6034 0.6560 -0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7462 2.0221 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0592 2.4276 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5616 0.9661 2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8082 0.5821 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2791 2.2222 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1352 0.9789 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7463 -0.6289 2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9295 -0.2747 2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2932 -2.9063 0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1409 -1.7309 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2743 -2.6517 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4661 -1.6693 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7250 -1.6741 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4102 -0.4753 1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8410 0.1760 2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0622 -1.5693 2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0353 1.4335 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3146 0.2421 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3390 0.7710 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7784 -3.8782 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7467 -3.3634 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5861 -2.1442 -1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7695 4.2109 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4705 4.4547 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7634 3.2435 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 63 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 25 1 0 0 0 0
3 27 1 0 0 0 0
4 26 2 0 0 0 0
5 27 2 0 0 0 0
6 7 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 8 1 0 0 0 0
7 14 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 20 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 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 61 1 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,4aS,4bR,8aR,10aS)-2-(acetyloxymethyl)-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]methyl acetate
4.2 InChl
InChI=1S/C24H40O5/c1-16(25)28-14-20-23(6)12-8-18-21(3,4)10-7-11-22(18,5)19(23)9-13-24(20,27)15-29-17(2)26/h18-20,27H,7-15H2,1-6H3/t18-,19+,20-,22-,23+,24+/m1/s1
4.3 InChlKey
QJBPQDKOQUZRJS-JQBUYCCYSA-N
4.4 Canonical SMILES
CC(=O)OC[C@@H]1[C@]2(CC[C@H]3[C@]([C@@H]2CC[C@@]1(COC(=O)C)O)(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
