3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 70 0 1 0 0 0 0 0999 V2000
1.0011 -0.2636 -1.2027 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2490 -0.2152 -0.8846 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0946 -0.7379 -3.0912 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7111 -2.3557 1.3438 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7187 -2.2392 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0545 -0.8210 2.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6998 0.2595 1.0309 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4861 -2.0180 2.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0412 -3.7070 0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2328 -0.0718 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0912 1.6730 1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2225 -0.5651 2.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1289 -2.9601 3.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5378 -3.8213 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2270 -4.0361 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3478 -0.3133 -1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6006 -0.1202 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3420 2.7337 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1804 1.8409 2.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1045 -0.4233 -1.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8518 -0.6164 -2.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2302 -0.6712 -2.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6994 4.0259 1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5381 3.1330 2.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7975 4.2254 2.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7946 0.1265 -2.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5415 -0.4803 -2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0464 0.7898 -1.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0625 2.1650 -1.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1792 0.0233 -1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2263 2.7818 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3430 0.6398 -1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3665 2.0191 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0935 -2.9750 2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3086 -2.4242 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1575 -0.8836 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0124 -0.6073 3.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3683 0.3085 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5625 -2.0760 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7705 -4.4795 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4733 0.2061 2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1268 -0.3761 3.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5528 -0.3127 3.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3711 -4.0085 3.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0916 -2.8880 4.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7335 -2.6855 4.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1340 -3.8902 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9059 -2.9825 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7534 -4.7368 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2987 -3.2486 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6031 -4.9552 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8282 -4.2301 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2667 0.0729 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5140 2.5894 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7936 1.0255 2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2095 -0.8467 -3.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6032 -0.9156 -3.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1229 4.8764 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3952 3.2895 3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0765 5.2316 2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2703 0.8366 -2.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0482 -0.7607 -2.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1797 2.7687 -1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1711 -1.0521 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2166 -0.2567 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2443 3.8556 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2305 0.0459 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2725 2.4991 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 26 1 0 0 0 0
2 27 1 0 0 0 0
2 65 1 0 0 0 0
3 27 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 34 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 38 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 39 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 40 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 21 1 0 0 0 0
17 20 2 0 0 0 0
17 53 1 0 0 0 0
18 23 1 0 0 0 0
18 54 1 0 0 0 0
19 24 2 0 0 0 0
19 55 1 0 0 0 0
20 22 1 0 0 0 0
20 27 1 0 0 0 0
21 22 2 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
23 25 2 0 0 0 0
23 58 1 0 0 0 0
24 25 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
26 28 1 0 0 0 0
26 61 1 0 0 0 0
26 62 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 63 1 0 0 0 0
30 32 2 0 0 0 0
30 64 1 0 0 0 0
31 33 2 0 0 0 0
31 66 1 0 0 0 0
32 33 1 0 0 0 0
32 67 1 0 0 0 0
33 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxybenzoic acid
4.2 InChl
InChI=1S/C29H35NO3/c1-21(2)30(22(3)4)18-17-26(24-13-9-6-10-14-24)27-19-25(29(31)32)15-16-28(27)33-20-23-11-7-5-8-12-23/h5-16,19,21-22,26H,17-18,20H2,1-4H3,(H,31,32)
4.3 InChlKey
KJWIVHKZEWPBJI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N(CCC(C1=CC=CC=C1)C2=C(C=CC(=C2)C(=O)O)OCC3=CC=CC=C3)C(C)C
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
