3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
-7.8191 -0.1491 0.6784 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6178 -0.3661 -0.4248 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9648 0.1188 0.1581 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2106 0.8967 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2764 -0.3946 0.3812 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0096 -1.5228 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4809 -1.6861 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7304 -0.3806 -0.2202 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1072 1.5428 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5141 0.8934 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6845 2.1072 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1748 -0.7520 -0.1522 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7122 -0.7513 -1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5186 -1.6102 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4448 0.9013 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2955 2.1090 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7034 -0.4046 -1.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6321 2.1059 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9842 -2.1634 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0063 -1.5473 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4276 -0.1340 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7520 0.9554 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6167 -0.2450 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4785 0.2457 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7273 0.8563 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9899 0.0216 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8980 -1.3852 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2245 0.7382 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8651 0.2061 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3874 -0.3830 1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1299 -1.3503 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4726 -2.4836 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6060 -1.9956 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8741 -2.5081 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5214 1.5462 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7643 2.1639 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4962 2.6521 -1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5503 2.7860 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3053 -0.8416 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2798 -0.8522 -2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2454 -0.0008 -2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2287 -1.7066 -2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4019 -1.6814 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1122 -2.5390 -0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7786 3.0632 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0424 0.3637 -2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3626 -1.3725 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6976 -0.2259 -2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1440 3.0530 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4058 -2.7898 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9525 -2.6713 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5284 -2.1645 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5162 -2.3662 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1905 -1.6609 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4652 -0.0044 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2342 1.8742 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4456 0.1206 -1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8444 1.8542 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6220 1.0064 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1131 -0.0765 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0867 -1.9621 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8267 -1.9399 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7245 -1.3465 1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3261 1.7344 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1360 0.1765 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1643 0.8551 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 13 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
3 29 1 0 0 0 0
4 10 2 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 8 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 31 1 0 0 0 0
6 32 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 16 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 19 1 0 0 0 0
12 21 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 20 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 22 2 0 0 0 0
16 18 2 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 23 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 24 2 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
24 25 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 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
4. 国际命名与标识
4.1 IUPAC Name
(9R,10R,13R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C27H38O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-10,17-19,23,25H,7,11-16H2,1-5H3/b8-6+/t19-,23-,25+,26+,27-/m1/s1
4.3 InChlKey
AJRNPFZYKICTEM-AQAVSRJYSA-N
4.4 Canonical SMILES
C[C@H](/C=C/CC(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)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
