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
4.7604 1.9188 -0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2875 -2.6124 0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7243 -0.7613 -0.9362 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9590 -0.5466 -0.6630 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6275 0.4883 0.9543 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7971 1.6090 0.2485 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2715 1.4689 0.4469 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2490 0.0555 0.0778 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5028 -0.1167 -0.1862 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8025 -0.0797 0.2938 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7302 -0.5782 1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5828 -1.0699 0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2703 1.6249 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6695 1.0363 -1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4992 2.5664 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5046 1.0531 -0.5085 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0090 2.4487 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4865 1.1303 2.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8371 -0.7272 0.2229 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3091 -1.4355 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1620 -0.0027 1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0258 0.9363 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7983 -1.4998 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6407 -2.1289 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6080 -0.4338 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1228 -0.8239 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4023 -1.9009 -1.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6908 -1.6191 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0826 2.5831 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0898 1.6343 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0944 -0.0621 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9102 -0.8765 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3042 -1.4403 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2839 -0.1559 2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0378 -1.7375 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9832 -1.7125 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6339 1.0070 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2740 2.6380 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3854 1.7829 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9766 0.7192 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1703 3.5542 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2790 2.5184 -1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2725 0.9213 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5002 3.2080 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2816 2.6859 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2193 1.8362 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8532 1.6902 2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0165 0.3786 2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3172 -0.1034 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8371 -1.6416 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0212 -2.2557 0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8179 0.9235 2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2421 -0.0567 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7193 -0.8299 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1766 -2.5069 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9277 -2.7362 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5758 -2.6915 0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2660 -2.0663 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3686 -1.7248 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7817 -0.7954 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3846 0.0516 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6848 -2.8755 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9561 -1.7966 -2.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3468 -1.9273 -2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4711 0.2887 -0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7650 -1.4646 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 28 2 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 25 1 0 0 0 0
4 28 1 0 0 0 0
4 65 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
9 32 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 24 1 0 0 0 0
19 49 1 0 0 0 0
20 23 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 25 1 0 0 0 0
23 25 2 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(5R,8S,9S,10R,13S,14R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]formamide
4.2 InChl
InChI=1S/C24H38N2O2/c1-15(26(4)5)17-8-9-18-16-6-7-20-22(28)21(25-14-27)11-13-24(20,3)19(16)10-12-23(17,18)2/h11,14-20H,6-10,12-13H2,1-5H3,(H,25,27)/t15-,16-,17+,18+,19-,20-,23+,24+/m0/s1
4.3 InChlKey
BRKREXSOPCTPTI-RYNCOWIJSA-N
4.4 Canonical SMILES
C[C@@H]([C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC=C(C4=O)NC=O)C)C)N(C)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
