3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
-6.8685 -0.7537 2.4130 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3843 1.6272 -0.8935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5673 2.8145 -0.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5115 -2.1647 -0.8990 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8880 -3.9906 -0.9104 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9553 0.9947 -0.8316 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8765 -2.0800 0.8260 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3030 -0.4015 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9948 -1.1413 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0313 1.0580 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1666 -0.4040 -1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1824 1.7498 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0343 -1.0748 1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7166 1.6273 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5013 0.7808 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5536 -0.0617 1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5031 -0.7962 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5321 0.6621 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2484 -0.1199 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8112 1.0483 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2900 -0.8283 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5766 1.4310 1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0719 -0.2611 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9522 1.2049 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7354 1.7873 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6864 -2.0677 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5366 2.1877 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6852 -2.8282 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9324 -0.4158 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4076 -1.2372 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2033 -2.1609 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9759 1.5996 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4992 1.1144 1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2254 -0.9344 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6929 -0.3935 -2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7328 1.8183 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9519 2.7713 -0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4867 -0.0285 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5567 0.3942 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9851 -2.3338 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4217 -2.6113 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1204 -0.7845 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1165 0.6189 2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9921 1.3624 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0366 -0.0579 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1454 0.7367 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0796 2.1435 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3785 -0.8577 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6511 1.8244 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5252 2.8166 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6030 -2.5962 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2752 2.7288 0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0019 2.9156 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0737 1.5018 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 14 2 0 0 0 0
4 21 1 0 0 0 0
4 28 1 0 0 0 0
5 28 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 13 1 0 0 0 0
7 40 1 0 0 0 0
7 41 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
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
14 15 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 26 2 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 23 2 0 0 0 0
20 25 1 0 0 0 0
21 23 1 0 0 0 0
22 27 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 25 2 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 28 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-(4-butyl-2-oxochromen-7-yl)oxyacetyl]piperidine-4-carboxamide
4.2 InChl
InChI=1S/C21H26N2O5/c1-2-3-4-15-11-20(25)28-18-12-16(5-6-17(15)18)27-13-19(24)23-9-7-14(8-10-23)21(22)26/h5-6,11-12,14H,2-4,7-10,13H2,1H3,(H2,22,26)
4.3 InChlKey
NJBWOQIJXUXTPP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)N3CCC(CC3)C(=O)N
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
