3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-4.3676 -0.0661 1.0587 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8590 -1.4160 -1.1024 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5218 -1.8842 -1.7716 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9270 0.2992 0.8891 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0829 0.7813 -0.3105 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2539 -0.0939 0.1687 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2862 1.3515 0.0904 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0444 1.6805 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1422 -0.8327 1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4256 1.0260 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0663 0.2824 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2666 -0.3766 2.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2161 1.4171 1.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0322 1.8627 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2637 -1.4727 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3629 -0.0047 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5111 2.0522 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1030 0.7372 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2128 -1.0283 1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5252 -1.6958 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2494 0.2946 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0119 -1.8871 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8090 -1.0267 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8747 -0.0808 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1537 2.2132 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7793 1.7447 -2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0483 2.7005 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0207 -1.6866 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6907 -1.2035 2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1484 1.7841 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7838 0.6601 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7680 -1.2519 2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1917 0.3367 2.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3089 1.8725 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8169 2.2320 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7718 1.0102 2.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5984 2.8152 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9147 1.1593 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1675 -2.2566 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4321 -1.5927 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6483 2.7976 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0102 2.4424 -1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1842 0.0205 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9034 -0.4925 1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6347 -1.7021 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7882 0.8641 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3525 -2.5325 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7060 -2.5209 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 43 1 0 0 0 0
2 23 2 0 0 0 0
3 20 3 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 20 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 2 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(8S,13S,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
4.2 InChl
InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1
4.3 InChlKey
AZFLJNIPTRTECV-FUMNGEBKSA-N
4.4 Canonical SMILES
CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O
4.5 lsomeric SMILES
C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(CC#N)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
