3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 75 0 1 0 0 0 0 0999 V2000
0.3958 3.9511 -1.2561 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6983 0.7955 0.4566 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6292 2.3886 -1.2150 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5090 -0.1555 2.3504 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6538 -2.3769 -0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2389 -4.0940 0.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8680 0.2708 -0.1135 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7254 1.3300 0.1941 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3220 1.0351 -0.4583 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3104 -1.1386 0.3203 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3517 -2.3130 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0872 -0.4245 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9926 -1.4733 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7125 2.0224 0.2103 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1117 0.5801 0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1274 2.8098 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3352 3.5233 0.1055 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5704 -1.8739 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0937 3.7525 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3184 0.3449 -1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1612 -0.5317 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3052 1.1911 -1.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8105 -2.7976 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7391 -3.5468 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1162 1.7801 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3071 4.4058 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0410 0.4620 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5428 -0.6455 1.0079 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6617 -1.8862 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8965 -3.4934 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9823 -3.8924 -2.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5601 1.2321 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0203 -1.0133 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9838 -0.7120 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3464 -0.4953 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5972 -2.4337 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1446 -1.5851 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7288 1.8002 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6073 1.4973 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7862 0.7658 1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0846 3.0183 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2601 3.0603 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3574 -2.6378 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2705 -1.8043 2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1171 3.6259 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4055 4.7837 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2444 1.3586 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7467 -0.3146 -2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3665 0.0678 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9464 -0.2582 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6620 -0.6198 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7786 2.1127 -2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7142 1.1792 -2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8085 0.3697 -2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4367 -3.6938 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9601 -3.0653 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4125 -2.0624 -1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2957 -3.2714 2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9637 -4.0277 0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5045 -4.3072 1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3258 4.3661 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3376 4.1175 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0048 5.4582 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3202 3.9103 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6644 1.3546 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0735 0.1496 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5789 -0.8863 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0592 -2.6596 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6394 -1.6688 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8507 -0.8606 2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3769 -4.7882 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5934 -3.0881 -2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0190 -4.1194 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 64 1 0 0 0 0
2 25 1 0 0 0 0
2 27 1 0 0 0 0
3 25 2 0 0 0 0
4 28 1 0 0 0 0
4 70 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 30 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 20 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 22 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
11 18 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
14 38 1 0 0 0 0
15 21 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 26 1 0 0 0 0
18 21 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
20 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
22 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
26 61 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 65 1 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 31 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S)-3-acetyloxy-2-hydroxypropyl] (1R,2S,4aS,4bR,8aR,10aS)-2-hydroxy-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
4.2 InChl
InChI=1S/C25H42O6/c1-16(26)30-14-17(27)15-31-21(28)20-24(5)12-8-18-22(2,3)10-7-11-23(18,4)19(24)9-13-25(20,6)29/h17-20,27,29H,7-15H2,1-6H3/t17-,18+,19-,20+,23+,24-,25-/m0/s1
4.3 InChlKey
MVBVSKIJDOZAPB-KOUISDIFSA-N
4.4 Canonical SMILES
CC(=O)OC[C@@H](COC(=O)[C@@H]1[C@]2(CC[C@H]3[C@]([C@@H]2CC[C@]1(C)O)(CCCC3(C)C)C)C)O
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
