3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
-1.6713 -1.5826 -0.3678 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2553 -2.6003 -0.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9834 -0.4371 -0.3515 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1181 1.4903 0.4825 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9569 0.9142 0.6211 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9397 -1.5554 0.4190 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2826 -0.2162 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2399 2.1760 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4684 -1.6788 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9346 3.3332 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4232 2.2878 -1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1091 0.0747 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4245 -1.0355 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4671 0.6706 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4212 0.2139 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5266 -0.6212 1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1506 -0.3429 -1.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2560 -1.1780 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6060 -0.2746 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9585 0.3620 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5585 -1.7060 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3512 -0.2082 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7465 -0.1887 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3064 2.2326 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4887 0.8511 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2928 -2.6664 1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2315 -0.9045 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1663 4.2933 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8773 3.3475 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5339 3.2638 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4541 3.3155 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3689 2.0365 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8156 1.6575 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6030 0.9930 1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5307 1.5955 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2044 -2.5358 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8647 0.7524 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0564 -0.7438 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3824 -0.2316 -2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1473 -1.7392 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5639 -1.1907 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5134 -0.5437 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8542 -0.0050 -0.2207 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 6 1 0 0 0 0
2 36 1 0 0 0 0
3 20 1 0 0 0 0
3 43 1 0 0 0 0
4 20 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoic acid
4.2 InChl
InChI=1S/C15H23NO4/c1-11(2)16-9-13(17)10-20-14-6-3-12(4-7-14)5-8-15(18)19/h3-4,6-7,11,13,16-17H,5,8-10H2,1-2H3,(H,18,19)
4.3 InChlKey
ILSCWPMGTDPATI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)O)O
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
