3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
6.4447 -1.5088 -1.8248 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0661 1.0536 2.2667 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0654 2.5307 0.3644 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2790 -0.7812 1.8109 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4340 -0.6759 0.0693 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8192 -2.1787 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9724 -0.4286 0.4550 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7824 0.1401 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2761 -2.2497 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8993 -2.9044 -1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7441 -2.9214 1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7420 -0.8308 1.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2154 -0.1161 -1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5753 1.0080 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4326 -0.3197 2.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0450 1.3413 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7406 1.9930 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6803 2.6597 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3757 3.3115 0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8456 3.6447 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8968 -0.0416 1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9557 -0.7399 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2345 0.1023 0.6788 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4573 -0.6700 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9457 1.3080 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7333 -0.2916 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2984 -1.7549 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5760 1.4334 -1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8506 -0.9983 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4157 -2.4615 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6919 -2.0832 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4612 2.8224 -1.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7688 3.4469 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8863 -2.8392 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0741 -0.2634 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3035 -1.0499 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7180 1.2201 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1246 -0.1372 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5620 -3.2859 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9820 -1.8739 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2627 -3.9226 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8593 -2.3967 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8749 -3.0055 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0567 -2.2984 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4303 -3.7791 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7662 -3.3691 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5652 -0.4925 2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6765 -1.9123 2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9348 0.2748 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4071 0.3893 -2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3393 -0.7546 3.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3751 0.7554 2.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8913 0.5841 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2097 1.7853 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3010 -1.7144 1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2630 2.9184 -2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5174 4.0813 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5629 4.6715 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4971 -1.0129 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2103 -1.6712 1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5075 0.4995 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8715 0.5530 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3188 -2.0643 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4074 0.6269 -2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8398 -0.6925 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2798 -3.3023 -1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1867 3.3074 -2.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8186 4.4804 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2604 -2.4031 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6420 -3.8920 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6894 -2.8187 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 21 2 0 0 0 0
3 25 1 0 0 0 0
3 33 1 0 0 0 0
4 15 1 0 0 0 0
4 21 1 0 0 0 0
4 55 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 35 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 36 1 0 0 0 0
8 13 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 15 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 18 1 0 0 0 0
16 53 1 0 0 0 0
17 19 2 0 0 0 0
17 54 1 0 0 0 0
18 20 2 0 0 0 0
18 56 1 0 0 0 0
19 20 1 0 0 0 0
19 57 1 0 0 0 0
20 58 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 61 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
26 29 1 0 0 0 0
26 62 1 0 0 0 0
27 30 2 0 0 0 0
27 63 1 0 0 0 0
28 32 1 0 0 0 0
28 64 1 0 0 0 0
29 31 2 0 0 0 0
29 65 1 0 0 0 0
30 31 1 0 0 0 0
30 66 1 0 0 0 0
31 34 1 0 0 0 0
32 33 2 0 0 0 0
32 67 1 0 0 0 0
33 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-N-[(3R)-3-[(4S)-3,3-dimethyloxan-4-yl]-3-phenylpropyl]-3-(furan-2-yl)-3-(4-methylphenyl)propanamide
4.2 InChl
InChI=1S/C30H37NO3/c1-22-11-13-24(14-12-22)26(28-10-7-18-34-28)20-29(32)31-17-15-25(23-8-5-4-6-9-23)27-16-19-33-21-30(27,2)3/h4-14,18,25-27H,15-17,19-21H2,1-3H3,(H,31,32)/t25-,26+,27-/m0/s1
4.3 InChlKey
IDEHHRZVIAGJIY-VJGNERBWSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)[C@@H](CC(=O)NCC[C@H]([C@@H]2CCOCC2(C)C)C3=CC=CC=C3)C4=CC=CO4
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
