3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 0 0 0 0 0 0999 V2000
-0.7353 2.9337 -0.5757 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.1576 2.6916 1.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4227 -2.6128 -0.7768 O 0 5 0 0 0 0 0 0 0 0 0 0
1.0005 -2.8548 1.3639 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1213 0.4287 0.6334 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0263 2.2222 0.4121 N 0 3 0 0 0 0 0 0 0 0 0 0
0.7526 -2.3434 0.2472 N 0 3 0 0 0 0 0 0 0 0 0 0
2.2725 0.2624 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9889 0.9069 -1.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5017 0.9085 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1377 -0.0556 0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2159 0.8220 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3287 -1.4239 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4853 0.3312 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1491 0.7539 -2.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8283 0.3077 1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6763 -1.0371 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5981 -1.9146 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6512 1.2625 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0254 -1.5894 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5542 -0.7756 -0.3714 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7591 1.9730 -1.4801 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1066 0.4434 -2.0542 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3867 0.7787 -0.2072 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3475 1.9884 0.5441 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1302 1.2752 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0046 1.3735 -2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8370 1.0757 -3.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4749 -0.2886 -2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7489 0.7506 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9790 -0.7740 1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0332 0.4962 2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7449 -2.9822 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2460 1.2394 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3667 2.3010 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2929 0.9881 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7769 -1.2419 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3224 -1.3002 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0340 -2.6843 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 6 2 0 0 0 0
3 7 1 0 0 0 0
4 7 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 26 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
9 15 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 16 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
M CHG 4 1 -1 3 -1 6 1 7 1
M ISO 5 21 2 22 2 23 2 24 2 25 2
4. 国际命名与标识
4.1 IUPAC Name
3,4-dimethyl-2,6-dinitro-N-(2,2,3,4,4-pentadeuteriopentan-3-yl)aniline
4.2 InChl
InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3/i5D2,6D2,10D
4.3 InChlKey
CHIFOSRWCNZCFN-SPPSLMSISA-N
4.4 Canonical SMILES
CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]
4.5 lsomeric SMILES
[2H]C([2H])(C)C([2H])(C([2H])([2H])C)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[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
