3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
-0.0789 -0.1046 -3.2393 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5077 -1.5212 1.7833 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4241 -3.6422 0.8927 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3491 -0.4269 0.7422 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3087 -0.1451 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2303 0.7555 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0863 1.0762 -0.6255 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2805 0.6976 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0681 -1.6532 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7778 -0.1367 -0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7674 2.2698 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2869 0.6548 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9870 0.6529 2.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2951 -1.7226 -1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2784 -2.8621 0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8149 -0.6631 -2.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5380 -0.7207 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3762 3.0661 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9390 2.5647 1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3351 -1.8312 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6122 -1.7734 -2.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1564 4.1573 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7194 3.6559 1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3723 -2.3574 -1.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3280 4.4522 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1278 -2.4410 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2953 -2.0018 2.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6743 0.3445 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8022 -1.0641 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6806 1.7026 0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8402 0.2727 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5971 1.4089 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7603 1.6608 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0311 -1.7210 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9832 -0.1870 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8508 0.8785 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9631 1.5113 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6465 -0.2126 2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2609 0.6378 3.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6065 1.5475 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5739 -2.4188 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2350 -0.8488 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2767 -2.1771 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2963 -2.9595 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1216 -2.8100 1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8317 -3.7857 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4925 -0.3195 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2514 2.8470 -2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4938 1.9613 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6510 -2.1933 -3.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6307 4.7770 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8562 3.8839 2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9903 -3.2203 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9362 5.3012 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2306 -0.6028 -4.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5167 -1.1567 3.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7354 -2.7517 3.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2373 -2.4189 2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 55 1 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
3 26 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 28 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 32 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 33 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 34 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 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 21 1 0 0 0 0
17 20 2 0 0 0 0
17 47 1 0 0 0 0
18 22 1 0 0 0 0
18 48 1 0 0 0 0
19 23 2 0 0 0 0
19 49 1 0 0 0 0
20 24 1 0 0 0 0
20 26 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 25 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 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
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate
4.2 InChl
InChI=1S/C23H31NO3/c1-16(2)24(17(3)4)14-13-20(18-9-7-6-8-10-18)21-15-19(23(26)27-5)11-12-22(21)25/h6-12,15-17,20,25H,13-14H2,1-5H3/t20-/m1/s1
4.3 InChlKey
LAPCBEFVTNSDFY-HXUWFJFHSA-N
4.4 Canonical SMILES
CC(C)N(CCC(C1=CC=CC=C1)C2=C(C=CC(=C2)C(=O)OC)O)C(C)C
4.5 lsomeric SMILES
CC(C)N(CC[C@H](C1=CC=CC=C1)C2=C(C=CC(=C2)C(=O)OC)O)C(C)C
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
