3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
-3.2379 2.4909 -0.2118 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1433 3.3855 1.5903 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1310 0.7498 0.4875 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8834 0.0472 0.1871 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9915 0.5407 -0.6889 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5379 -1.5949 0.3311 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4066 -0.3441 -0.6151 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6372 0.8938 -0.8713 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8877 1.6415 -1.3123 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0439 0.7231 -1.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1397 -0.9957 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3069 -1.4000 -1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9645 1.9481 0.0126 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2496 -2.3512 0.6253 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9264 -0.4264 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5178 -2.6755 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1805 -3.3076 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2038 0.3315 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0137 1.4387 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1464 2.6867 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6339 -2.2280 2.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7935 -0.1021 1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0895 1.7197 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9598 -0.8724 0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2647 1.0097 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1993 -0.3544 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2525 0.1206 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8129 -1.9496 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7238 -1.1255 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0088 0.6704 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6624 2.3010 -2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9308 1.3286 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7631 0.2185 -2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8596 -1.6924 -2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2835 -0.9608 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4678 2.6865 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2587 -2.8281 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0607 -0.9716 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1050 -2.4704 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1027 -3.3881 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6812 -3.6294 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3526 -4.2166 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5575 0.8987 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7470 -0.3893 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9565 1.0205 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5636 0.7716 1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3199 2.2679 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9900 -1.5074 2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5142 -3.1947 2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6714 -1.9192 2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1582 0.5002 2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0832 -0.8338 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6233 2.3597 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4701 2.3772 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5866 -1.6106 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4609 -1.4179 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9243 0.4835 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9707 1.7852 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8955 0.8374 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0915 -2.9480 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7408 -1.4361 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 20 2 0 0 0 0
3 19 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 26 2 0 0 0 0
5 27 1 0 0 0 0
6 26 1 0 0 0 0
6 28 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 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 25 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
27 29 2 0 0 0 0
27 59 1 0 0 0 0
28 29 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C23H32N4O2/c1-16-5-3-6-23(2)14-20-17(13-19(16)23)18(21(28)29-20)15-26-9-11-27(12-10-26)22-24-7-4-8-25-22/h4,7-8,13,16-18,20H,3,5-6,9-12,14-15H2,1-2H3/t16-,17+,18?,20+,23+/m0/s1
4.3 InChlKey
QMXFHCWSZYVELT-NTWLUJQWSA-N
4.4 Canonical SMILES
C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3CN4CCN(CC4)C5=NC=CC=N5)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
