3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
1.2711 1.7344 0.3253 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0024 2.3809 0.1796 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7910 -1.3600 -0.2455 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6041 -1.8497 -0.6090 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1469 -1.1476 -0.5439 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6278 0.0115 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4493 1.3113 -0.5925 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3799 -2.3760 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9890 1.6348 -0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3384 -2.5018 1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3340 -3.5811 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0576 1.4058 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7643 0.7344 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6757 0.8726 1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7928 1.6031 -0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0290 0.5369 1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1461 1.2674 -0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2110 0.3755 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4671 -1.0524 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0109 1.2655 -1.5332 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6958 -0.1040 0.4243 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1259 0.1158 1.1639 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3808 -2.3687 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6332 -1.1900 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9299 2.6048 -1.4085 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5877 0.8537 -1.5583 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4441 -1.7253 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4409 -3.4651 1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3189 -2.4496 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3589 -3.6697 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1009 -3.5053 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5154 -4.5087 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9449 2.1856 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1070 0.7149 2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3579 2.0419 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4981 0.1200 2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7093 1.4298 -1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7428 1.0448 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6549 0.5117 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9561 -2.2838 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 33 1 0 0 0 0
3 19 1 0 0 0 0
3 40 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
M ISO 5 20 2 21 2 22 2 25 2 26 2
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid
4.2 InChl
InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)/i8D2,9D2,12D
4.3 InChlKey
PUQIRTNPJRFRCZ-FPWSDNDASA-N
4.4 Canonical SMILES
CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])(C([2H])([2H])OC1=CC=C(C=C1)CC(=O)O)O)NC(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
