3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
3.5432 0.4026 -1.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4977 1.0555 0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8886 1.1048 -0.4465 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5062 -0.2176 -0.6725 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5223 -0.5069 0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7011 0.8263 0.2113 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4359 0.7459 1.2685 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2935 -0.5347 1.1463 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0198 -0.0657 0.2070 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0857 -1.5309 1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7401 1.9000 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4178 -1.8053 1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9345 1.1289 1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3319 -0.4981 -0.0217 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3469 1.9885 1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2886 -1.1124 -1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2626 2.0692 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0897 0.8206 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3014 -1.6979 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9128 -1.1117 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0918 -2.3744 -1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4878 -1.5810 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4136 0.9188 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2169 -0.2868 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7989 0.9421 -0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6426 -1.9669 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2137 1.3870 -2.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2689 1.1147 -0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0424 0.7188 2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8818 -0.5868 2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3497 -1.1460 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6165 -2.4846 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3817 2.6241 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0347 2.4671 -0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6505 -2.4329 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6601 -2.4202 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7931 1.7978 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7210 0.8021 2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7968 -0.5868 -0.9753 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7596 2.9098 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9628 1.9593 2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2315 -1.3408 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5524 -0.4001 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6746 2.2168 -0.8411 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8966 2.9587 0.1734 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6739 -1.7686 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7820 -2.6382 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1709 -2.2155 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8882 -2.7810 -2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8206 -3.1736 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1733 -2.4214 -0.6878 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1647 -1.5942 -1.8883 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8609 1.9058 -0.3040 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2895 -2.7260 1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2288 0.5303 -3.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2197 1.8136 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5255 2.1543 -2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8548 1.0474 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 25 1 0 0 0 0
2 25 2 0 0 0 0
3 4 1 0 0 0 0
3 58 1 0 0 0 0
4 24 2 3 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 29 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 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 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 23 2 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 26 3 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
25 27 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
M ISO 6 39 2 44 2 45 2 51 2 52 2 53 2
4. 国际命名与标识
4.1 IUPAC Name
[(10R,13S,17R)-2,2,4,6,6,10-hexadeuterio-13-ethyl-17-ethynyl-3-hydroxyimino-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
4.2 InChl
InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/t18-,19?,20?,21?,22-,23-/m0/s1/i6D2,7D2,14D,18D
4.3 InChlKey
KIQQMECNKUGGKA-FZWYQJHKSA-N
4.4 Canonical SMILES
CCC12CCC3C(C1CCC2(C#C)OC(=O)C)CCC4=CC(=NO)CCC34
4.5 lsomeric SMILES
[2H]C1=C2[C@](CC(C1=NO)([2H])[2H])(C3CC[C@]4(C(C3CC2([2H])[2H])CC[C@]4(C#C)OC(=O)C)CC)[2H]
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
