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
7.1473 -0.8544 -0.2392 I 0 0 0 0 0 0 0 0 0 0 0 0
-3.0434 1.2456 -0.5689 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3718 -1.2539 0.5126 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2683 2.0207 0.6828 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9285 -2.4727 -0.8085 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0082 0.3987 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3842 0.1311 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2911 0.9504 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8424 -0.9702 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6563 0.6684 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8273 2.1366 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0281 -0.4795 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2076 -1.2521 -0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1145 -0.4328 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3531 -0.2606 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8563 1.1312 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2257 -1.4605 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6417 2.5456 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3020 -2.3419 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9460 2.5049 -1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5138 -1.9543 1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7498 1.3584 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1694 -1.6170 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3605 1.3100 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3990 2.8909 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0794 1.8420 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6502 2.6114 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3153 -1.5067 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5442 -2.1122 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8323 2.8368 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9623 3.2703 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6068 -2.5616 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8274 -3.2280 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4323 3.4843 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6283 1.7696 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7735 2.1979 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2481 -2.7644 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9874 -1.0575 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2224 -1.7146 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 16 2 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 13 2 0 0 0 0
9 23 1 0 0 0 0
10 14 2 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 15 2 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
diethyl 2-[(4-iodo-2-methylanilino)methylidene]propanedioate
4.2 InChl
InChI=1S/C15H18INO4/c1-4-20-14(18)12(15(19)21-5-2)9-17-13-7-6-11(16)8-10(13)3/h6-9,17H,4-5H2,1-3H3
4.3 InChlKey
IHLDESZXQJQUAQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(=CNC1=C(C=C(C=C1)I)C)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
