3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 0 0 0 0 0 0999 V2000
-5.7264 -0.8410 0.3257 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2614 -1.2860 -1.2095 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8498 1.8315 -2.4809 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5370 3.4729 -1.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2568 1.6676 0.6240 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7952 0.6809 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3635 2.2152 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8080 0.0989 2.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8967 3.3033 -1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4003 0.8063 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4892 0.2184 1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0373 1.8244 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7798 0.3669 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3504 1.1388 3.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9743 -0.5725 1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3897 4.5166 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0132 2.8081 -2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0767 -0.8522 2.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8587 2.4726 -1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1660 -0.6618 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7267 0.9872 1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4991 -1.0699 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3948 -0.6876 3.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0599 0.5794 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4461 -0.4493 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0948 -2.6904 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7973 -1.8161 4.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3224 -3.0614 -1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6919 2.3753 -3.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9254 -4.1421 -0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0368 -2.3254 -2.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2429 -4.4870 -1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3544 -2.6703 -2.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9572 -3.7512 -1.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3789 -0.6953 2.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1191 3.6970 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5329 1.5901 3.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0428 0.6726 4.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8859 1.9460 2.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5404 0.1515 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6677 -1.0433 2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6042 -1.3487 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2331 4.2523 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5891 4.9093 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7165 5.3214 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8869 2.4618 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3407 3.6091 -2.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6602 1.9736 -2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1787 -1.8560 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4441 1.7913 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8175 -1.8639 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4933 0.3156 3.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7974 1.0623 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7714 -3.2228 -1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3252 -2.9755 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8498 -1.7112 4.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6672 -2.7906 3.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1939 -1.8018 5.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5771 1.7618 -4.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3890 3.4006 -3.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7383 2.3431 -3.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3790 -4.7237 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5888 -1.4861 -2.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 -5.3284 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9102 -2.0986 -3.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9829 -4.0199 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 19 1 0 0 0 0
3 29 1 0 0 0 0
4 19 2 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 35 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 36 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 23 2 0 0 0 0
18 49 1 0 0 0 0
20 22 1 0 0 0 0
21 24 2 0 0 0 0
21 50 1 0 0 0 0
22 25 2 0 0 0 0
22 51 1 0 0 0 0
23 27 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
26 28 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 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 30 2 0 0 0 0
28 31 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 32 1 0 0 0 0
30 62 1 0 0 0 0
31 33 2 0 0 0 0
31 63 1 0 0 0 0
32 34 2 0 0 0 0
32 64 1 0 0 0 0
33 34 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-[(E)-prop-1-enyl]pyridine-3-carboxylate
4.2 InChl
InChI=1S/C29H32FNO3/c1-7-11-23-25(26(29(32)33-6)28(19(4)5)31-27(23)18(2)3)22-15-14-21(30)16-24(22)34-17-20-12-9-8-10-13-20/h7-16,18-19H,17H2,1-6H3/b11-7+
4.3 InChlKey
QWTRYAHNNFYENI-YRNVUSSQSA-N
4.4 Canonical SMILES
CC=CC1=C(C(=C(N=C1C(C)C)C(C)C)C(=O)OC)C2=C(C=C(C=C2)F)OCC3=CC=CC=C3
4.5 lsomeric SMILES
C/C=C/C1=C(C(=C(N=C1C(C)C)C(C)C)C(=O)OC)C2=C(C=C(C=C2)F)OCC3=CC=CC=C3
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
