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
1.2864 -0.7300 -0.7226 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6484 2.7060 -0.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2764 4.3789 -0.7765 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9430 1.7093 0.4716 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4731 0.4549 0.0420 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6992 -1.3392 -0.8818 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7511 0.2248 0.6196 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 -1.3538 0.0268 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5057 -0.2082 0.5945 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7414 -1.0832 -0.5208 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0294 1.1831 0.6931 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0143 -2.7321 0.5765 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9643 0.4328 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5012 1.3299 0.3658 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7822 -1.5991 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3631 2.1863 -0.2407 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1195 -3.1963 1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5244 -3.0393 0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9657 -1.7712 -1.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6991 -3.7723 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4371 3.2352 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0717 2.7522 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1568 2.2549 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2698 1.1227 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2056 1.1604 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2900 -0.0093 -0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6805 -0.2424 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8789 -1.9876 -0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8983 -0.4716 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0226 -1.5960 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7514 -0.4200 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8965 1.5218 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0972 -2.6568 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4431 0.7363 -1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0246 0.6339 -0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1161 1.1673 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7713 -0.9672 1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7944 -1.5273 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2447 1.7939 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9546 -4.2383 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0594 -2.5966 2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2599 -3.3101 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6747 -3.7382 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9109 -1.4455 -2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0195 -2.8576 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1607 -1.5285 -2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5868 -4.1238 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2380 -4.6548 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9964 -3.3781 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2923 3.5633 -0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2768 3.2120 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5820 3.0575 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9159 2.6888 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4199 0.7043 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6901 1.8948 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1060 1.6437 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8593 0.4406 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8424 -0.8623 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5585 -0.3417 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8792 -2.8601 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7435 -0.0879 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9558 -2.1352 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 21 2 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 27 2 0 0 0 0
6 28 1 0 0 0 0
7 27 1 0 0 0 0
7 29 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
12 20 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 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
30 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,4R,5S,8R,10R,14S)-10,14-dimethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
4.2 InChl
InChI=1S/C23H32N4O3/c1-15-5-3-6-22(2)13-17-18(19-23(15,22)30-19)16(20(28)29-17)14-26-9-11-27(12-10-26)21-24-7-4-8-25-21/h4,7-8,15-19H,3,5-6,9-14H2,1-2H3/t15-,16+,17+,18+,19+,22+,23+/m0/s1
4.3 InChlKey
DJKXKXACTBROJG-REVDCZTESA-N
4.4 Canonical SMILES
C[C@H]1CCC[C@]2([C@]13[C@H](O3)[C@H]4[C@@H](C2)OC(=O)[C@@H]4CN5CCN(CC5)C6=NC=CC=N6)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
