3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
0.6286 -1.2927 1.7379 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7139 -2.1545 -1.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1880 -0.6834 2.3400 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3118 -2.5701 -3.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0032 -1.7478 0.4392 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4060 -1.4749 0.6522 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1656 -1.3649 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5795 -0.3417 -1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0139 -2.5653 1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6141 1.0795 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0095 -1.3249 1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5382 1.5724 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7213 1.8702 -1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1309 -0.4445 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6355 -1.7501 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4459 -0.1831 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3063 -1.4194 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5962 -1.0196 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0476 -1.7161 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6618 0.2466 1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4244 0.7981 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5701 2.8869 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7532 3.1847 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4019 -0.0400 1.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8042 -0.9009 -1.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6776 3.6930 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9458 -1.9368 -2.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3914 2.0960 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3854 0.4309 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3261 3.0337 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3202 1.3686 1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2905 2.6701 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4940 -0.5312 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2153 -1.1169 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1651 -2.3437 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1429 -0.4000 -2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5512 -0.6121 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0734 -2.3670 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5017 -2.6227 2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9307 -3.5496 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7465 -2.3315 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6585 0.9681 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5649 1.4830 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6047 -2.8444 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5086 -1.3205 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4650 -2.5050 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2611 1.0169 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0551 0.5077 2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7303 3.2845 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6156 3.8125 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7636 -0.7522 -2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7019 4.7169 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6451 2.3952 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4209 -0.5791 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3028 4.0472 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0711 1.0858 2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0183 3.4003 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 17 1 0 0 0 0
2 27 1 0 0 0 0
3 11 2 0 0 0 0
4 27 2 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 41 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
12 22 1 0 0 0 0
12 42 1 0 0 0 0
13 23 2 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 21 1 0 0 0 0
16 25 2 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 24 1 0 0 0 0
19 46 1 0 0 0 0
20 24 2 0 0 0 0
20 47 1 0 0 0 0
21 28 2 0 0 0 0
21 29 1 0 0 0 0
22 26 2 0 0 0 0
22 49 1 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
24 48 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
29 31 2 0 0 0 0
29 54 1 0 0 0 0
30 32 2 0 0 0 0
30 55 1 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-oxo-4-phenylchromen-7-yl)oxy-N-[(2S)-4-phenylbutan-2-yl]acetamide
4.2 InChl
InChI=1S/C27H25NO4/c1-19(12-13-20-8-4-2-5-9-20)28-26(29)18-31-22-14-15-23-24(21-10-6-3-7-11-21)17-27(30)32-25(23)16-22/h2-11,14-17,19H,12-13,18H2,1H3,(H,28,29)/t19-/m0/s1
4.3 InChlKey
JKKDQHHUAFRPMQ-IBGZPJMESA-N
4.4 Canonical SMILES
C[C@@H](CCC1=CC=CC=C1)NC(=O)COC2=CC3=C(C=C2)C(=CC(=O)O3)C4=CC=CC=C4
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
