3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
-5.5348 1.5393 0.3847 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4221 2.5809 0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1195 -2.9693 1.6728 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2242 -2.4720 0.6708 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7333 1.5915 -0.1342 N 0 0 2 0 0 0 0 0 0 0 0 0
0.4980 1.6273 -0.8470 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1954 -1.2312 0.1079 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4906 0.9537 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3281 1.3303 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7485 1.9168 -1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6152 -0.5113 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2862 0.7988 0.9860 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4554 -0.6843 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2772 2.8435 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7234 1.7825 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6067 1.4151 1.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5431 2.5622 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0056 2.3821 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3489 3.8457 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4199 1.5155 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6411 -2.3609 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6703 3.5347 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7374 1.3351 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3782 -2.8852 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8377 -2.4236 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3942 -3.8451 -0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0376 -2.9219 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8056 -4.3433 -1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0216 -3.8819 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4124 -3.0248 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5273 2.1863 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0588 0.5176 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0696 2.9674 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7222 1.5948 -2.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2878 -0.6430 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6468 -0.9225 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5851 0.8547 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7874 -1.2478 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2132 -0.8348 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6963 3.6392 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5647 3.2370 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9672 0.8375 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3386 2.4635 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0693 0.7859 2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4417 2.4033 1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2598 2.1688 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8388 3.3894 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7605 2.4622 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7724 4.5604 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5590 4.3181 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6349 1.8467 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9117 0.5471 -0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2720 4.4457 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5088 3.1557 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5776 0.9033 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3876 0.6515 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8571 -1.6819 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3361 -4.2112 -1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7919 -5.0905 -2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9152 -4.3113 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2604 -2.5538 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5027 -2.7813 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4845 -4.1014 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 21 2 0 0 0 0
4 27 1 0 0 0 0
4 30 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 23 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 24 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 57 1 0 0 0 0
26 28 2 0 0 0 0
26 58 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(9aR)-1'-(oxan-4-ylmethyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-8-yl]-(3-methoxyphenyl)methanone
4.2 InChl
InChI=1S/C23H33N3O4/c1-28-21-4-2-3-19(11-21)22(27)25-13-20-14-30-10-7-26(20)23(17-25)15-24(16-23)12-18-5-8-29-9-6-18/h2-4,11,18,20H,5-10,12-17H2,1H3/t20-/m1/s1
4.3 InChlKey
BEEOQYOOXUUVIX-HXUWFJFHSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)C(=O)N2C[C@@H]3COCCN3C4(C2)CN(C4)CC5CCOCC5
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
