3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
-2.7832 1.4217 -0.1835 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5094 -1.1973 0.1888 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0103 1.5840 1.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1531 -2.2302 -1.3629 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1950 2.4825 -0.4253 O 0 5 0 0 0 0 0 0 0 0 0 0
2.0419 2.1406 -0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0759 -0.1150 0.2444 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2211 1.7200 -0.2234 N 0 3 0 0 0 0 0 0 0 0 0 0
2.4042 -0.5601 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4627 0.3281 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6787 -1.9231 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3433 -0.3913 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0598 -0.7845 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7753 -0.1400 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9914 -2.3910 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0395 -1.4996 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6683 0.9725 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3557 -1.3792 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2059 2.7430 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5723 -2.1027 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4496 3.0901 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7750 -1.7686 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9414 0.8494 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8932 -2.6459 0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1537 -1.7798 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6198 0.5214 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1984 -3.4488 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0614 -1.8644 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4262 2.7816 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4074 3.4562 -0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8333 -2.0037 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2485 -3.1301 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8019 4.0955 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2494 3.0387 -1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2506 2.3731 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6089 -2.4420 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5245 -1.8461 1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0979 -0.7371 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 8 1 0 0 0 0
6 8 2 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
10 14 2 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 16 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 22 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
M CHG 2 5 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
diethyl 2-[(2-nitroanilino)methylidene]propanedioate
4.2 InChl
InChI=1S/C14H16N2O6/c1-3-21-13(17)10(14(18)22-4-2)9-15-11-7-5-6-8-12(11)16(19)20/h5-9,15H,3-4H2,1-2H3
4.3 InChlKey
JTGABQDBMSKAOX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(=CNC1=CC=CC=C1[N+](=O)[O-])C(=O)OCC
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
