3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
-0.9863 0.9743 -0.3448 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8524 -1.6797 0.9751 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0372 3.0266 -0.6811 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8162 -3.1882 -0.4479 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9799 0.7278 0.2676 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7764 2.2737 1.4662 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4096 1.9321 -0.7996 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0265 -0.8059 -2.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9911 -1.0881 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9160 -0.3953 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8025 -1.7122 -2.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9536 0.5756 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8518 -0.7146 1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1542 -1.4346 -3.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9532 -2.0015 -1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3591 2.8993 -0.9909 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8879 0.8576 2.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9405 1.1969 1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8514 -0.1038 2.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4057 3.4868 -2.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9479 -2.3492 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0203 2.3401 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3624 -2.3569 -3.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8683 1.5228 4.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7628 4.0639 -2.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0305 1.6999 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7067 0.3837 1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7014 -0.6901 1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3393 -2.0330 1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9883 -0.3456 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2638 -3.0312 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9127 -1.3441 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5504 -2.6869 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7754 0.2499 -2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5316 -1.0247 -3.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2734 -1.5618 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1111 -2.7650 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3667 -1.5704 -4.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4942 -0.3931 -3.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0402 -2.5367 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5298 3.7035 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1808 1.9388 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5964 -0.3815 3.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1350 2.7121 -3.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3536 4.2731 -2.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0583 -3.4060 -3.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0331 -2.1405 -4.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9255 -2.2231 -2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1866 0.9938 4.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5414 2.5647 3.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8657 1.5363 4.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6712 1.3402 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0801 4.8286 -2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5336 3.2885 -2.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7032 4.5290 -3.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2223 1.2707 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0108 0.0308 2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3390 -2.3140 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2816 0.6969 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9816 -4.0768 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9144 -1.0761 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2701 -3.4642 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 22 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 22 2 0 0 0 0
4 21 2 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 26 2 0 0 0 0
7 16 1 0 0 0 0
7 26 1 0 0 0 0
7 52 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 18 2 0 0 0 0
13 19 1 0 0 0 0
14 23 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 21 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
16 22 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
17 24 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 25 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 58 1 0 0 0 0
30 32 2 0 0 0 0
30 59 1 0 0 0 0
31 33 2 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-butyl-7-methyl-2-oxochromen-5-yl) (2S)-2-(phenylmethoxycarbonylamino)butanoate
4.2 InChl
InChI=1S/C26H29NO6/c1-4-6-12-19-15-23(28)32-21-13-17(3)14-22(24(19)21)33-25(29)20(5-2)27-26(30)31-16-18-10-8-7-9-11-18/h7-11,13-15,20H,4-6,12,16H2,1-3H3,(H,27,30)/t20-/m0/s1
4.3 InChlKey
WBWNVKOHAYROQF-FQEVSTJZSA-N
4.4 Canonical SMILES
CCCCC1=CC(=O)OC2=C1C(=CC(=C2)C)OC(=O)[C@H](CC)NC(=O)OCC3=CC=CC=C3
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
