3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 84 0 1 0 0 0 0 0999 V2000
-1.3067 1.1315 -3.5101 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.1784 2.8986 1.7012 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7688 3.8015 -0.1753 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7513 1.9673 0.7553 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6075 -0.9027 -1.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9507 -1.5459 -2.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6805 1.7630 -0.3124 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0478 1.6779 2.5455 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9062 2.3188 -0.8593 N 0 0 2 0 0 0 0 0 0 0 0 0
9.2559 -2.9198 0.9978 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0536 3.4820 -0.5995 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8628 4.3947 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1960 3.6816 0.5126 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2923 2.7667 -0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6730 1.7157 -2.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8173 2.9796 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4455 0.8441 -2.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4711 -0.4248 -1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2738 1.3176 -2.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3251 -1.2200 -1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1277 0.5225 -2.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1534 -0.7464 -2.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4469 -1.8158 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0894 -2.4574 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5481 -2.7123 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3528 -1.7594 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5909 -1.6471 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7060 -2.0212 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5653 -1.0501 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0969 -3.9272 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2548 -3.2361 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7507 -0.4594 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4504 -4.1889 -1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2400 -0.0977 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0608 0.8401 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8517 -2.1489 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7131 -1.0670 2.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3931 -0.9865 2.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2301 0.8060 1.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5444 -0.1381 2.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2013 2.8607 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9464 2.3532 1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9146 -1.9902 1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4561 -0.8276 3.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7167 -1.3295 2.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2065 -2.5032 1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7935 4.0195 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0347 5.3500 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3633 4.5954 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0384 4.3772 0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6331 3.3326 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9607 1.9173 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5228 1.0753 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6245 2.4700 -2.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0706 3.5090 2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2544 2.3074 -3.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0541 3.4859 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3699 -2.2341 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4384 -2.8430 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5117 -1.6476 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6336 -2.0967 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5850 -3.3950 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4850 -4.6799 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3077 -3.4581 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8878 -0.6297 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4386 0.1247 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4214 0.1833 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8778 -5.1346 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1230 -0.0723 -1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1897 -1.8010 2.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0018 -2.6624 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4179 -0.5860 2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6604 -0.1637 3.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8774 3.4220 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3697 3.5194 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3891 3.1894 2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7513 1.6612 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3024 -0.3114 4.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5354 -1.1972 3.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 13 1 0 0 0 0
2 55 1 0 0 0 0
3 16 1 0 0 0 0
3 57 1 0 0 0 0
4 16 2 0 0 0 0
5 18 1 0 0 0 0
5 23 1 0 0 0 0
6 22 1 0 0 0 0
6 24 1 0 0 0 0
7 35 1 0 0 0 0
7 41 1 0 0 0 0
8 39 1 0 0 0 0
8 42 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 46 3 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 47 1 0 0 0 0
12 13 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 14 1 0 0 0 0
13 50 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
15 17 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 56 1 0 0 0 0
20 22 1 0 0 0 0
20 58 1 0 0 0 0
21 22 2 0 0 0 0
23 27 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 25 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 2 0 0 0 0
25 30 1 0 0 0 0
26 28 1 0 0 0 0
26 32 1 0 0 0 0
27 36 2 0 0 0 0
27 38 1 0 0 0 0
28 29 1 0 0 0 0
28 31 2 0 0 0 0
29 34 2 0 0 0 0
29 37 1 0 0 0 0
30 33 2 0 0 0 0
30 63 1 0 0 0 0
31 33 1 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 68 1 0 0 0 0
34 35 1 0 0 0 0
34 69 1 0 0 0 0
35 39 2 0 0 0 0
36 43 1 0 0 0 0
36 71 1 0 0 0 0
37 40 2 0 0 0 0
37 70 1 0 0 0 0
38 44 2 0 0 0 0
38 72 1 0 0 0 0
39 40 1 0 0 0 0
40 73 1 0 0 0 0
41 42 1 0 0 0 0
41 74 1 0 0 0 0
41 75 1 0 0 0 0
42 76 1 0 0 0 0
42 77 1 0 0 0 0
43 45 2 0 0 0 0
43 46 1 0 0 0 0
44 45 1 0 0 0 0
44 78 1 0 0 0 0
45 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4R)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C36H33ClN2O7/c1-22-26(6-3-7-29(22)25-8-9-32-35(14-25)44-11-10-43-32)21-46-34-16-33(45-20-24-5-2-4-23(12-24)17-38)27(13-30(34)37)18-39-19-28(40)15-31(39)36(41)42/h2-9,12-14,16,28,31,40H,10-11,15,18-21H2,1H3,(H,41,42)/t28-,31-/m1/s1
4.3 InChlKey
QBXVXKRWOVBUDB-GRKNLSHJSA-N
4.4 Canonical SMILES
CC1=C(C=CC=C1C2=CC3=C(C=C2)OCCO3)COC4=C(C=C(C(=C4)OCC5=CC(=CC=C5)C#N)CN6CC(CC6C(=O)O)O)Cl
4.5 lsomeric SMILES
CC1=C(C=CC=C1C2=CC3=C(C=C2)OCCO3)COC4=C(C=C(C(=C4)OCC5=CC(=CC=C5)C#N)CN6C[C@@H](C[C@@H]6C(=O)O)O)Cl
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
