3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
3.5611 -1.8249 0.6108 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5606 -2.8779 0.4513 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8712 -0.5160 -0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5543 2.2814 -1.4360 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.9132 2.5987 0.7063 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7842 0.4650 0.2356 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4564 1.9163 -0.2408 N 0 3 0 0 0 0 0 0 0 0 0 0
1.0405 -1.0806 -2.5925 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2289 1.7570 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1949 0.4792 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0802 -0.7394 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6587 2.5076 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0797 0.2309 -0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6411 -0.6985 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7740 -0.5154 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6758 -0.5203 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4295 0.6818 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4941 -1.7088 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8050 0.6858 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8697 -1.7049 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5251 -0.5076 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3080 -0.9095 -1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0115 2.3508 -0.6507 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4418 1.6109 -0.9101 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4420 1.4362 1.0708 H 1 0 0 0 0 0 0 0 0 0 0 0
5.3809 -0.3039 1.3422 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2432 3.4668 0.6959 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4332 2.7118 1.7669 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8637 1.9482 1.5190 H 1 0 0 0 0 0 0 0 0 0 0 0
7.1335 0.2315 -0.3104 H 1 0 0 0 0 0 0 0 0 0 0 0
5.9401 1.0034 -1.3687 H 1 0 0 0 0 0 0 0 0 0 0 0
5.8560 -0.7362 -1.0680 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9503 -0.3850 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8674 1.6132 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9838 -2.6433 0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9435 -3.5998 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1954 0.3796 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 20 1 0 0 0 0
2 36 1 0 0 0 0
3 21 1 0 0 0 0
3 37 1 0 0 0 0
4 7 1 0 0 0 0
5 7 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 19 1 0 0 0 0
8 22 3 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
14 22 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
M CHG 2 4 -1 7 1
M ISO 8 23 2 24 2 25 2 26 2 27 2 28 2 29 2 30 2
M ISO 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)prop-2-enamide
4.2 InChl
InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+/i1D3,2D3,3D2,4D2
4.3 InChlKey
JRURYQJSLYLRLN-YFIMXNTNSA-N
4.4 Canonical SMILES
CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])N(C(=O)/C(=C/C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#N)C([2H])([2H])C([2H])([2H])[2H]
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
