3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
2.6754 -1.2667 -0.4938 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0267 -2.3126 1.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9864 1.2799 -0.7960 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2881 -0.7314 -0.1835 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5367 -0.6466 1.1163 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8860 0.0381 0.8997 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7127 -0.8009 -0.1215 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5657 -1.3866 0.3751 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4907 -1.5898 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4472 -0.0586 2.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9111 -1.0434 -1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8047 -0.6571 1.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6888 0.1772 2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6234 0.6363 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1083 -0.2148 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9527 0.9916 1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6933 0.5939 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8792 -0.5344 -1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9931 1.0993 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8642 -1.7753 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1727 -0.0333 -1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7282 0.7875 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9414 -1.5679 -1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5874 0.6928 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0789 -0.6934 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7014 1.6139 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0157 1.4708 -1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1066 3.0133 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0133 2.9185 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7511 -1.6713 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7250 1.0483 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8823 -1.7934 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3808 -2.4533 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5759 -2.6185 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0465 -1.6538 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1898 -0.3275 3.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4776 1.0351 2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8613 -0.1152 -2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4305 -1.7720 -2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5602 0.1325 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1477 -1.3600 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1021 0.6748 2.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9562 -0.8151 2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2112 0.4952 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2686 1.2011 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2118 1.2799 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6818 2.0512 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6150 0.8960 2.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4929 -1.1867 -2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4340 1.7406 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7355 -0.2974 -2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3238 -2.5592 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5099 -1.1514 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8290 0.6264 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5351 -1.1667 0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8599 -0.6301 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5864 1.5316 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0104 1.3885 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0089 1.1456 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6598 1.3750 -2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8724 3.7486 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6681 3.3275 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0425 3.1713 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1881 3.6138 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3461 0.9614 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 20 2 0 0 0 0
3 22 1 0 0 0 0
3 65 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 31 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 32 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 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
14 46 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
18 21 2 0 0 0 0
18 49 1 0 0 0 0
19 22 2 0 0 0 0
19 50 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 29 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 29 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
4.2 InChl
InChI=1S/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21-,22-,23+,24+,26+/m1/s1
4.3 InChlKey
UOACKFBJUYNSLK-XRKIENNPSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O
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
