3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
8.0340 0.4708 -0.4505 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5545 1.7206 -0.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6573 0.0810 0.4110 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2812 -1.1166 0.6597 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6251 -0.9938 -0.0654 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3398 0.3143 0.3829 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8905 -0.3995 1.2142 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0310 1.3313 0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7180 0.5073 -0.3682 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5981 -2.3311 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4085 1.5567 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9965 -1.9013 0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5154 -2.2103 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1906 0.3570 0.9830 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0138 0.3037 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5058 -0.8097 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5496 1.5742 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9522 -2.0016 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5030 0.9824 -1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9682 -0.7273 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0089 1.6764 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4328 -0.4517 1.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7063 0.3230 0.0424 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1623 1.6907 1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7503 0.2817 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9362 0.6445 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6623 -0.3859 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1631 -0.1241 -1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1387 -0.3626 -2.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 -1.1531 1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4535 -0.9658 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5752 0.1754 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6510 -0.3536 2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1541 1.2475 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5482 2.2357 0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6172 -2.5720 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2502 -3.2211 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2518 1.8724 -0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8879 2.4007 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6997 -2.0960 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3121 -2.4900 1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1365 -3.0746 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 -2.4757 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3069 0.5731 -0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1282 0.3930 -1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6155 -0.5111 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5781 1.2334 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0909 2.5647 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5393 1.3406 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5670 -2.8982 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4391 1.0245 -2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0804 1.9916 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8314 0.3154 -2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0647 -0.4983 -1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4718 -1.6945 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0773 2.0793 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5381 2.3990 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3674 -0.6993 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4889 -1.3998 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7718 0.0044 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 1.5399 2.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0897 2.2566 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3955 2.3635 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8588 1.1865 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5851 -0.3614 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4671 -0.3977 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4561 -1.3802 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4027 0.8686 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5445 -0.1663 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7042 -0.8692 -1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3430 0.5971 -3.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6056 -1.1525 -3.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0544 -0.5182 -2.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 66 1 0 0 0 0
2 26 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 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 18 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 23 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 25 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 26 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
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R)-6-[(3S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one
4.2 InChl
InChI=1S/C27H44O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-24,28H,6,8-16H2,1-5H3/t18-,20+,21?,22-,23?,24?,26+,27-/m1/s1
4.3 InChlKey
PGLNLCWHYQYRGQ-LBEZNTKZSA-N
4.4 Canonical SMILES
CC(C)C(=O)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)C(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
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
