3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 66 0 0 0 0 0 0 0999 V2000
1.1469 -3.6896 -0.0397 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6660 1.0034 0.9560 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1518 3.8408 -0.7398 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0312 -4.5137 1.1436 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4020 -4.2772 -1.3369 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1806 1.9905 0.2093 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3035 -2.4581 0.2489 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7506 1.9562 1.6144 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5185 2.4939 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7256 0.0584 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5347 1.6874 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9612 2.9322 -1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0398 0.7986 1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6927 -0.6129 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5326 -1.0352 1.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4163 -1.4266 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2631 -1.8533 1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0809 2.7488 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7240 2.1141 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3176 -2.7122 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7201 -2.2128 -1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0725 -2.4392 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8774 -1.4404 -1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2297 -1.6668 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6323 -1.1675 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8333 -0.3670 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2390 0.4227 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5821 -0.3831 -1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3880 1.2066 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7354 0.3911 -1.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1434 1.1854 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3000 1.9743 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6762 2.7478 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8737 2.7034 1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8831 3.0758 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5610 1.7202 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2356 0.7386 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2902 2.8052 -2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6017 3.8031 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0706 1.1565 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8993 0.1376 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5612 -1.2772 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7656 0.1254 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4651 -0.5803 2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3998 -1.7084 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4702 -1.9085 -1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5535 -0.7541 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3817 -1.2136 1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2178 -2.6383 2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0795 2.8886 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2877 1.8377 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1437 -2.4063 -2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7798 -2.8212 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1344 -1.0475 -2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8014 -1.5075 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6500 0.4759 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3263 -1.0025 -2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3186 0.3667 -2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9142 1.9903 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5674 3.3635 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1178 3.2869 2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 7 1 0 0 0 0
1 20 1 0 0 0 0
2 10 1 0 0 0 0
2 19 1 0 0 0 0
3 18 2 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 29 1 0 0 0 0
8 34 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
22 24 2 0 0 0 0
22 53 1 0 0 0 0
23 25 2 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 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 31 2 0 0 0 0
30 31 1 0 0 0 0
30 58 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 59 1 0 0 0 0
33 34 1 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-cyclopropyl-9-(4-quinolin-7-ylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
4.2 InChl
InChI=1S/C26H27N3O4S/c30-25-17-33-26(18-29(25)22-7-8-22)11-14-28(15-12-26)34(31,32)23-9-5-19(6-10-23)21-4-3-20-2-1-13-27-24(20)16-21/h1-6,9-10,13,16,22H,7-8,11-12,14-15,17-18H2
4.3 InChlKey
OGGOWHOQMIINAZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1N2CC3(CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)C5=CC6=C(C=CC=N6)C=C5)OCC2=O
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
