3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 0 0 0 0 0 0999 V2000
-2.4670 2.5564 -0.2345 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4400 3.2035 -1.5281 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3095 3.3182 0.9851 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2970 0.9568 1.9078 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7827 2.1268 -0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3384 1.2662 -0.2326 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0587 -2.2998 -0.3726 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5296 -3.3717 -0.1316 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5481 -1.3054 -0.2568 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0527 -1.3376 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0151 -0.3963 -1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1115 -0.4752 1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2708 0.4780 -1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3667 0.3975 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4114 -2.0834 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8592 -3.4812 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3482 -4.2201 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9743 1.6457 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8554 -1.8751 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6308 1.2308 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5106 1.3436 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9013 -0.7951 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3596 0.2112 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8233 0.5135 -1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7033 0.6264 1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6349 -0.5557 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5844 -0.4805 0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1847 -0.1123 -1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5369 0.5161 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1543 0.8928 -1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4552 -1.9073 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7561 0.2520 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8142 1.1843 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0842 1.9769 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0354 -0.9769 -2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8562 0.2701 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7593 0.1838 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1262 -1.0997 1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2069 1.1521 -2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1649 -0.1417 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2548 -0.2410 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3800 1.0166 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1617 -2.5903 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7370 -3.2215 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7447 -4.1226 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1540 -4.6252 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5588 -5.0747 0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4698 -0.2929 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 -2.5083 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0080 -2.5232 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2303 1.4528 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0168 1.6558 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3214 0.1972 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1028 0.4017 2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9899 -0.7863 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3777 -0.9955 1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6499 -0.3618 -2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3756 1.4217 -2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3863 -2.4837 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6749 -2.5041 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1747 -1.7794 1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9119 1.2086 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7003 -0.3025 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5273 0.4658 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1449 1.7216 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9009 2.9336 1.7626 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 6 1 0 0 0 0
1 18 1 0 0 0 0
4 29 1 0 0 0 0
4 34 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 43 1 0 0 0 0
8 15 2 0 0 0 0
8 17 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 48 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 2 0 0 0 0
18 21 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 24 1 0 0 0 0
20 51 1 0 0 0 0
21 25 2 0 0 0 0
21 52 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
26 55 1 0 0 0 0
27 29 1 0 0 0 0
27 56 1 0 0 0 0
28 30 2 0 0 0 0
28 57 1 0 0 0 0
29 33 2 0 0 0 0
30 33 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
4.2 InChl
InChI=1S/C25H32N4O4S/c1-18(2)20-4-6-21(7-5-20)34(30,31)29-13-9-25(10-14-29)24(26-11-12-28-25)27-16-19-3-8-22-23(15-19)33-17-32-22/h3-8,15,18,28H,9-14,16-17H2,1-2H3,(H,26,27)
4.3 InChlKey
VRSCUVNFOKSUEX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)S(=O)(=O)N2CCC3(CC2)C(=NCCN3)NCC4=CC5=C(C=C4)OCO5
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
