3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
0.8120 0.0123 3.3489 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4813 1.5459 -0.2874 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5453 1.7538 -1.3039 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5276 -1.2749 -0.2502 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8500 -0.3240 0.7590 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6244 -0.6716 1.0273 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4093 -0.6432 -0.3182 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9570 -0.6797 -0.2375 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7925 -1.1333 -1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9307 -1.0256 -0.1139 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8350 -0.2819 1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7048 -1.4483 -1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2185 -0.3868 1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2572 0.3176 2.0268 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0518 -1.5227 -0.8756 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5365 -2.7591 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5186 -0.2903 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7123 -0.6081 -1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7544 0.3135 2.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1029 -2.5451 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0281 -0.2590 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2357 -0.6625 -1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4673 -1.1208 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7223 0.1581 -0.0631 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9688 -1.4152 -2.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8005 0.3501 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1811 0.7704 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6069 2.2203 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4828 2.2244 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0163 2.5317 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6053 3.1920 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0931 3.6619 -1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8528 0.6910 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6701 -1.6734 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3875 0.4063 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9207 0.2971 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9042 -0.1149 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1972 -1.8105 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7457 0.6436 2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6793 -1.1212 2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8150 -2.5231 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1863 -1.2400 -2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7713 -1.1899 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7722 0.5444 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9240 1.3384 1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9519 -2.5790 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1539 -2.9292 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9210 -3.4042 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5369 -3.1329 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4326 0.4152 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4295 -1.2486 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2359 0.8423 2.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8380 -3.1252 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4835 -2.9008 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1368 -2.8141 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3283 0.4279 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3735 -1.2572 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6821 -0.2839 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5615 -1.7033 -1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2054 -1.7487 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6031 -1.3416 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7964 -0.0184 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7904 -0.3905 -2.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1793 -2.0548 -2.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8965 -1.7643 -2.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1392 0.7099 3.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0471 1.0033 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7780 0.5365 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2123 0.6021 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9316 0.0965 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5960 2.3716 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0831 2.4161 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3044 3.5577 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7471 1.8566 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4854 3.0035 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9431 4.2272 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6223 3.1235 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1876 3.7319 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8977 4.1993 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9356 4.1188 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 66 1 0 0 0 0
2 24 1 0 0 0 0
2 29 1 0 0 0 0
3 29 2 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 16 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 35 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 19 1 0 0 0 0
14 45 1 0 0 0 0
15 23 1 0 0 0 0
15 25 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 24 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 24 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 26 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 28 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
28 71 1 0 0 0 0
29 32 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(32-20(4)30)16-21(28)17-26(27)31/h17-19,22-27,31H,7-16H2,1-6H3/t19-,22-,23-,24+,25+,26+,27+,28+,29-/m1/s1
4.3 InChlKey
QRSNTERZEKNKIZ-UAQNQREASA-N
4.4 Canonical SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@H](C4)OC(=O)C)C)O)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
