3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 55 0 0 0 0 0 0 0999 V2000
-5.8266 -0.7545 2.3130 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9931 -3.0842 -1.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0948 -0.4035 -1.3531 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5129 -0.9113 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0081 -0.5298 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6958 0.9797 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3225 -0.2989 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6623 -2.4521 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3193 0.9338 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8062 0.7090 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1767 -0.3301 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2288 1.2474 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0007 2.0093 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6808 -0.0501 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5165 1.7424 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4867 -1.3508 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5440 1.3161 -1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5410 1.4261 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1714 1.5636 -1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1684 1.6735 1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9896 -1.0732 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7934 -2.3623 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5670 -0.9420 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4785 -1.0249 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1432 1.4312 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1480 1.4982 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2829 0.7955 1.0534 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.3776 -0.5909 0.9934 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2433 -2.8588 0.8632 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.7194 -2.7397 -0.1098 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6331 1.4915 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5359 1.5803 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4940 0.1214 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5810 0.0948 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9095 -0.8611 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9291 -0.9996 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2631 2.6531 0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2667 2.5771 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9421 0.5221 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9419 0.5697 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5299 -0.7050 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0929 0.6146 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2377 -1.9585 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2084 -1.9344 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0679 1.1755 -2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0626 1.3718 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3517 1.6124 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3571 1.8085 2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2778 -0.5110 -0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2409 -0.4522 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3745 -0.3435 3.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1326 -4.0416 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5525 -2.9317 1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5886 -2.9946 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8650 -2.1405 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 51 1 0 0 0 0
2 8 1 0 0 0 0
2 52 1 0 0 0 0
3 4 1 0 0 0 0
3 41 1 0 0 0 0
3 42 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
18 20 2 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
M ISO 4 27 2 28 2 29 2 30 2
4. 国际命名与标识
4.1 IUPAC Name
2-amino-1,1,3,3-tetradeuterio-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
4.2 InChl
InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3/i15D2,16D2
4.3 InChlKey
KKGQTZUTZRNORY-ONNKGWAKSA-N
4.4 Canonical SMILES
CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N
4.5 lsomeric SMILES
[2H]C([2H])(C(CCC1=CC=C(C=C1)CCCCCCCC)(C([2H])([2H])O)N)O
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
