3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
1.8120 -3.7701 -1.4324 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5994 -2.8612 0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5249 -0.0589 -1.1199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0314 5.2377 0.4908 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4942 -1.7678 0.0024 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2366 -2.3921 0.6443 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3022 -3.0623 -0.2978 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7625 -1.3531 1.1648 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0159 -0.9611 -1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 -3.3998 1.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0715 -3.9495 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0816 0.1032 -0.9030 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2036 -0.4166 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3049 -0.8646 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9380 -2.0560 1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5080 -0.0656 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7612 -2.8601 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0827 -1.0847 2.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4839 1.4756 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5505 -0.5438 0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0428 0.8949 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1496 -2.6584 -2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8592 -0.5200 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2812 0.3363 -1.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4535 2.0658 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0243 2.1255 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3252 -0.0571 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9682 3.3169 -0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5389 3.3769 0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5108 3.9726 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0968 5.6525 1.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4950 6.1449 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2980 -2.9786 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2783 -0.7265 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5753 -1.6569 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8773 -0.5233 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1005 -4.2036 1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0734 -2.9206 2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8990 -3.9199 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9239 -5.0025 0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5319 0.2720 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7330 -1.4215 1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1364 -0.3836 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7060 -0.0659 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6060 -2.4653 2.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2932 -2.9049 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7543 -0.2573 2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8907 -1.6013 2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0825 -4.3529 -1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3015 1.8366 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 1.1587 -1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1127 -3.6106 -2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4999 -1.9265 -2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1738 -2.2754 -2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6167 -0.8701 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0361 -0.5447 -2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7065 1.1027 -2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8079 1.5875 -2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7251 1.7057 1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7284 3.7500 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1538 3.8648 1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4381 4.8367 2.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1188 6.0016 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8069 6.4766 2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8130 6.1598 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4965 5.8641 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5518 7.1732 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 49 1 0 0 0 0
2 17 2 0 0 0 0
3 27 2 0 0 0 0
4 30 1 0 0 0 0
4 31 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 33 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 41 1 0 0 0 0
13 16 2 0 0 0 0
14 42 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 45 1 0 0 0 0
15 46 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 23 2 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 27 1 0 0 0 0
23 55 1 0 0 0 0
24 27 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 28 1 0 0 0 0
25 58 1 0 0 0 0
26 29 2 0 0 0 0
26 59 1 0 0 0 0
28 30 2 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
29 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3/t23-,24+,25-,27-,28-/m0/s1
4.3 InChlKey
HKDLNTKNLJPAIY-WKWWZUSTSA-N
4.4 Canonical SMILES
CC(=O)C1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O
4.5 lsomeric SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)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
