3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 74 0 1 0 0 0 0 0999 V2000
4.3637 -2.9494 1.0721 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9094 3.7470 0.9152 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1088 -2.2662 -0.1165 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4390 1.9330 0.7465 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2323 -0.4446 0.1720 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2755 1.0810 0.1136 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4852 -1.0546 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5459 -2.5858 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1078 -0.9343 1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5142 1.5769 -1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0177 1.7141 0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1736 -2.4533 1.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6949 1.3442 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9500 -3.0770 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5261 -3.3070 -1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6112 3.0994 -1.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4584 1.0417 -2.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0472 1.1372 1.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9397 3.2029 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1281 0.2314 1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1957 3.8949 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4396 0.6883 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8062 -1.0541 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7931 5.2474 -1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4439 -0.1528 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8106 -1.8951 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1294 -1.4445 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8336 -1.8259 -1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6290 -2.8198 -2.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3030 -1.6751 -0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3602 -0.8365 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1344 1.4272 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5439 -0.8354 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3686 -0.6078 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9263 -0.5167 2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1642 -0.6245 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4955 1.2121 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1370 2.8029 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9751 1.4571 1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2941 -2.9132 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1837 -2.7748 2.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6577 1.6461 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5608 0.2605 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1968 -2.8337 -1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0328 -4.1621 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7104 -2.6303 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5568 -4.3883 -1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4973 -2.9943 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7271 -3.1242 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6518 3.5957 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3170 3.5080 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9749 3.3690 -2.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7084 1.7921 -2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9643 0.8261 -3.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9654 0.1101 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4725 1.8256 2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2693 0.5698 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8341 4.0620 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2315 3.2792 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6996 1.6898 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7861 -1.4239 0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7747 5.9240 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8341 5.1448 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2263 5.7135 -1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4667 0.2115 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5601 -2.9011 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4663 -0.8523 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9656 -3.8205 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5651 -2.9053 -2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1719 -2.5163 -3.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7149 -2.6251 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4327 -0.9523 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8928 -1.3412 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 19 2 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 31 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 20 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 25 1 0 0 0 0
22 60 1 0 0 0 0
23 26 2 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 27 2 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 66 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
4.2 InChl
InChI=1S/C26H43NO3/c1-8-25(28)27(18-21-9-11-23(12-10-21)30-20(4)5)15-13-24(19(2)3)22-14-16-29-26(6,7)17-22/h9-12,19-20,22,24H,8,13-18H2,1-7H3/t22-,24-/m1/s1
4.3 InChlKey
FCOZMFBWWWZEKA-ISKFKSNPSA-N
4.4 Canonical SMILES
CCC(=O)N(CC[C@@H]([C@@H]1CCOC(C1)(C)C)C(C)C)CC2=CC=C(C=C2)OC(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
