3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-4.2148 -0.9965 -1.9937 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.3761 -0.9438 -1.4855 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.0571 1.6616 -0.1150 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4923 -2.8790 0.0681 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4586 0.1163 -0.1153 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8115 -1.9611 0.2031 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5704 1.2723 -0.4900 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9558 -0.8309 0.7445 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3690 0.0332 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7389 -0.6742 -0.4695 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3917 -0.5648 -1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6862 0.0079 0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8204 1.4498 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7310 0.3936 0.0146 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0315 0.1304 -1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2991 0.6602 0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2415 0.2697 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0652 0.1889 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6153 -0.8441 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0916 -2.0412 1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9109 1.2854 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5913 0.2525 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6187 2.4822 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0256 0.2414 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8783 -0.3024 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5527 0.7991 1.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2580 -0.2885 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9325 0.8129 1.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7851 0.2692 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9891 -0.8665 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2417 -1.6305 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8138 -0.5104 -2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3001 0.5064 1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5666 -1.0327 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0250 1.5464 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1167 2.2373 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6010 0.4136 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1216 1.1640 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3713 -0.3982 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8395 0.4834 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3798 1.7471 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7411 -2.3607 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1576 -2.6141 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4268 0.2650 2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8720 1.1305 1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8369 -0.6382 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9656 -1.7705 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5802 -2.6193 1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1533 3.0106 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9055 3.1884 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3238 2.1987 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9457 -3.6463 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9046 1.2278 2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3430 1.2471 2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8577 0.2889 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 27 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 20 1 0 0 0 0
4 52 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 10 1 0 0 0 0
6 42 1 0 0 0 0
6 43 1 0 0 0 0
7 18 2 0 0 0 0
7 21 1 0 0 0 0
8 19 2 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 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
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol
4.2 InChl
InChI=1S/C21H26Cl2N4O2/c1-12-18(14-4-3-5-15(22)17(14)23)26-16(10-28)20(25-12)27-8-6-21(7-9-27)11-29-13(2)19(21)24/h3-5,13,19,28H,6-11,24H2,1-2H3/t13-,19+/m0/s1
4.3 InChlKey
IKUYEYLZXGGCRD-ORAYPTAESA-N
4.4 Canonical SMILES
CC1C(C2(CCN(CC2)C3=NC(=C(N=C3CO)C4=C(C(=CC=C4)Cl)Cl)C)CO1)N
4.5 lsomeric SMILES
C[C@H]1[C@H](C2(CCN(CC2)C3=NC(=C(N=C3CO)C4=C(C(=CC=C4)Cl)Cl)C)CO1)N
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
