3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 0 0 0 0 0 0999 V2000
-2.0806 2.5551 0.1691 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0017 3.3816 -1.0155 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0473 3.1402 1.4917 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8862 1.3292 0.0745 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4040 -2.1640 -0.5421 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2166 -3.1436 -0.2615 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1272 -1.0376 -0.0202 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6432 -1.1797 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3467 -0.5173 1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6073 -0.0756 -1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9488 0.2951 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6907 0.7343 -1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0348 -1.8622 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1964 -3.4411 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0823 -4.0421 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5407 1.5709 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4595 -1.5455 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0940 1.2979 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1428 1.0688 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4434 -0.4299 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8515 0.0203 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2493 0.5226 -1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2983 0.2936 1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0870 -0.8086 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7724 0.4267 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0276 -0.2519 1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6857 1.4611 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8827 -2.2397 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2937 -0.1575 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9410 0.7825 1.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2701 1.6391 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0379 2.3771 -1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3054 -1.2647 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1707 0.1561 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4404 0.6248 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7519 -0.5137 -2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7989 -0.3758 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0565 0.7771 2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6058 1.5271 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5400 0.0988 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4252 -2.3161 -1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0393 -4.1050 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1600 -3.3305 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2947 -4.9713 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9783 -4.3077 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9953 -0.0376 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5657 -2.2928 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7055 -2.0542 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6408 1.6764 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7295 1.2680 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6668 0.3187 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7504 -0.0876 2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3598 -0.9068 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3179 0.2865 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7792 -0.9103 2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7769 -2.8467 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0402 -2.7257 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6810 -2.2517 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4666 0.8547 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2023 -0.7434 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1481 -0.0866 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3959 0.9211 2.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9843 2.4402 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1869 2.5183 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8756 1.9657 -2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3202 3.3685 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
1 16 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 41 1 0 0 0 0
6 13 2 0 0 0 0
6 15 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
7 46 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 22 1 0 0 0 0
18 49 1 0 0 0 0
19 23 2 0 0 0 0
19 50 1 0 0 0 0
20 25 1 0 0 0 0
20 26 2 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
24 53 1 0 0 0 0
25 27 2 0 0 0 0
25 54 1 0 0 0 0
26 30 1 0 0 0 0
26 55 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 31 2 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3-methylphenyl)methyl]-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
4.2 InChl
InChI=1S/C25H34N4O2S/c1-19(2)22-7-9-23(10-8-22)32(30,31)29-15-11-25(12-16-29)24(26-13-14-28-25)27-18-21-6-4-5-20(3)17-21/h4-10,17,19,28H,11-16,18H2,1-3H3,(H,26,27)
4.3 InChlKey
PJSAYPCYGWEGEZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)CNC2=NCCNC23CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)C(C)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
