3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
-1.1477 1.1218 0.2941 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2943 -0.3717 1.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8981 -2.3860 -0.2534 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9560 -0.5258 1.6781 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6508 2.2244 -0.9838 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0282 1.7268 2.0885 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6946 -0.0681 1.6852 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1889 1.5653 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7149 -2.2482 -2.9597 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8960 1.9639 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9962 0.2825 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8315 0.5917 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2408 0.6299 -1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3449 2.2785 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1822 1.4108 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4339 0.6517 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6444 2.7231 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4857 0.2312 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4651 0.3200 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0012 2.9997 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0769 0.3751 0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5913 1.8886 0.2183 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9114 1.2486 -2.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3207 1.2868 -2.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1131 -0.8938 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2972 -1.1875 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8964 -0.4238 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9980 1.2369 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1560 1.5964 -3.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8159 -0.2811 0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2995 3.8439 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1748 0.9384 1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3885 1.5687 -1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2479 -2.4305 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3259 -1.9068 1.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9593 -1.6520 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0806 1.0528 1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2211 -2.4260 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0329 -2.1117 -0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5829 -3.4598 1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2063 -2.8312 -0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7567 -4.1791 1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5682 -3.8649 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0388 -2.5095 -2.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5064 3.3593 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6179 2.0212 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4734 -0.8015 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7381 0.2799 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3600 4.0231 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6813 -0.6301 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7155 2.9524 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9085 1.8428 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0138 1.4999 -3.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2820 1.5657 -2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7083 -1.6109 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4756 -1.4253 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2623 0.1388 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8470 -0.5614 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5051 2.1882 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2181 2.1087 -4.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2078 4.8144 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7682 3.7027 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0794 3.8913 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5781 1.6544 1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5627 0.4932 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8797 1.9363 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5801 -3.4725 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8763 -1.8444 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3492 -1.9883 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6651 -2.4661 2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4271 -1.5796 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3164 -2.1818 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7473 -1.3046 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9616 -3.7143 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1283 1.9981 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3569 1.2052 2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0388 -4.9833 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4801 -4.4346 -0.2363 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 16 1 0 0 0 0
2 36 1 0 0 0 0
3 26 1 0 0 0 0
3 34 1 0 0 0 0
4 30 1 0 0 0 0
4 35 1 0 0 0 0
5 33 1 0 0 0 0
5 75 1 0 0 0 0
6 37 1 0 0 0 0
6 76 1 0 0 0 0
7 37 2 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
8 52 1 0 0 0 0
9 44 3 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
10 20 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
13 19 1 0 0 0 0
13 24 2 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 17 1 0 0 0 0
15 21 2 0 0 0 0
16 21 1 0 0 0 0
17 20 2 0 0 0 0
17 31 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 25 2 0 0 0 0
19 28 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 33 1 0 0 0 0
22 37 1 0 0 0 0
22 51 1 0 0 0 0
23 29 2 0 0 0 0
23 53 1 0 0 0 0
24 29 1 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
25 55 1 0 0 0 0
26 30 2 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 32 2 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
30 32 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 35 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
36 38 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 73 1 0 0 0 0
40 42 2 0 0 0 0
40 74 1 0 0 0 0
41 43 2 0 0 0 0
41 44 1 0 0 0 0
42 43 1 0 0 0 0
42 77 1 0 0 0 0
43 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid
4.2 InChl
InChI=1S/C35H34N2O7/c1-22-13-28(18-37-30(19-38)35(39)40)33(43-20-25-6-3-5-24(14-25)17-36)16-32(22)44-21-27-7-4-8-29(23(27)2)26-9-10-31-34(15-26)42-12-11-41-31/h3-10,13-16,30,37-38H,11-12,18-21H2,1-2H3,(H,39,40)/t30-/m1/s1
4.3 InChlKey
UWNXGZKSIKQKAH-SSEXGKCCSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1OCC2=C(C(=CC=C2)C3=CC4=C(C=C3)OCCO4)C)OCC5=CC(=CC=C5)C#N)CNC(CO)C(=O)O
4.5 lsomeric SMILES
CC1=CC(=C(C=C1OCC2=C(C(=CC=C2)C3=CC4=C(C=C3)OCCO4)C)OCC5=CC(=CC=C5)C#N)CN[C@H](CO)C(=O)O
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
