3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
7.4561 -2.1024 0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1551 -0.5285 0.1769 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7534 -0.1301 -0.8224 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1779 2.1172 -0.3846 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5188 2.2977 0.0972 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9050 0.0842 -0.1910 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5876 0.3920 -0.2514 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9316 -0.9052 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9019 -0.0066 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2439 0.7081 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5914 -0.5778 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5854 1.2692 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3990 -0.2415 -0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2352 1.6262 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8652 -1.8567 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5262 -1.2508 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6081 0.8865 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8582 -0.7679 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6457 -0.4937 -0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2220 0.7594 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8036 -1.4965 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4174 -1.6234 -0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8440 1.1018 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0159 -0.4360 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9230 -0.6568 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8184 -0.6282 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2542 0.0127 1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1612 -0.2079 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3269 0.1269 1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5470 2.5279 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8639 -1.3093 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3528 1.9738 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9675 2.6265 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0414 -1.8039 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6644 -1.9398 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2567 -2.5843 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3755 -2.0015 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6233 1.6501 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3771 -2.3965 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9643 -2.6049 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1865 -0.5177 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8046 -0.9127 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2251 -1.6512 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1607 -0.8879 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3831 0.2743 2.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9962 -0.1184 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2908 0.4767 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6649 2.5834 1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9962 3.5227 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2827 1.8390 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 17 1 0 0 0 0
4 30 1 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 44 1 0 0 0 0
7 26 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
10 23 1 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
12 32 1 0 0 0 0
13 17 2 0 0 0 0
13 21 1 0 0 0 0
14 33 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
18 24 2 0 0 0 0
18 25 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
19 26 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
24 27 1 0 0 0 0
24 41 1 0 0 0 0
25 28 2 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
4.2 InChl
InChI=1S/C23H20N2O5/c1-27-21-11-17(7-9-19(21)28-14-16-5-3-2-4-6-16)13-24-25-23(26)18-8-10-20-22(12-18)30-15-29-20/h2-13H,14-15H2,1H3,(H,25,26)/b24-13+
4.3 InChlKey
ULOKADSYVZOTTL-ZMOGYAJESA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=NNC(=O)C2=CC3=C(C=C2)OCO3)OCC4=CC=CC=C4
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=N/NC(=O)C2=CC3=C(C=C2)OCO3)OCC4=CC=CC=C4
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
