3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 67 0 1 0 0 0 0 0999 V2000
-4.0542 -1.7920 -1.7552 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7769 4.2295 -1.3213 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3749 -3.2425 1.5684 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4373 5.6989 0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1454 -0.7181 -0.6101 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1602 -1.5924 -1.4193 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2838 -1.0530 -1.4538 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3717 -1.6842 -0.5013 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5404 -0.3903 0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3251 -2.9983 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0849 0.1443 0.8072 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7436 -3.0595 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8457 -0.6972 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1850 -2.0012 -2.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4960 0.5764 -1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1010 -1.0621 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6522 -1.6519 -2.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0311 1.6608 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9992 -1.7583 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3427 -1.3167 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7672 -0.7375 1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0800 -2.4463 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4490 -1.9657 2.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9109 2.1752 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7505 2.5135 1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3969 -2.5874 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1362 -1.0170 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9807 3.5473 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6609 3.8996 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2158 4.3864 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1026 -0.6522 2.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4269 5.5920 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5114 -1.6493 -2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2557 -0.1105 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5317 -1.3056 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2177 0.2846 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5941 -3.1916 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1874 -3.7728 -1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2133 -0.0042 1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3123 -3.8719 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6808 -3.2841 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9176 -1.9354 -3.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0345 -3.0466 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2527 1.1534 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6266 1.2211 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 0.3715 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8491 -0.6324 -2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2643 -2.3271 -2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5645 -0.9769 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5164 0.0468 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0837 -0.3384 2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7397 -2.9443 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7138 -2.7225 2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0212 -1.6697 3.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5416 1.5660 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4180 2.1185 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2573 4.5643 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3115 -1.5035 3.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7202 0.1658 3.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0471 -0.3273 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0373 6.0743 -1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3320 6.1214 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 49 1 0 0 0 0
2 28 1 0 0 0 0
2 32 1 0 0 0 0
3 26 2 0 0 0 0
4 30 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 33 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 34 1 0 0 0 0
8 12 1 0 0 0 0
8 20 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 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 18 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 2 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 24 2 0 0 0 0
18 25 1 0 0 0 0
19 22 2 0 0 0 0
20 27 3 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 26 1 0 0 0 0
22 52 1 0 0 0 0
23 26 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 28 1 0 0 0 0
24 55 1 0 0 0 0
25 29 2 0 0 0 0
25 56 1 0 0 0 0
27 31 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C28H30O4/c1-3-11-28(30)12-10-23-21-7-4-17-13-19(29)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-24-25(14-18)32-16-31-24/h5,9,13-14,21-23,30H,4,6-8,10,12,15-16H2,1-2H3/t21?,22-,23?,27+,28+/m1/s1
4.3 InChlKey
DFELGYQKEOCHOA-RBXNTRDFSA-N
4.4 Canonical SMILES
CC#C[C@@]1(CCC2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CCC23)C5=CC6=C(C=C5)OCO6)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
