3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
-1.9741 2.4662 0.2044 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7840 -0.9128 0.3086 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5190 -4.0680 -0.3511 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0990 3.5959 0.1210 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1611 1.3094 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2693 0.0465 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5323 1.8035 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4372 3.1973 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7593 2.4916 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7360 -0.2090 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 -1.0480 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7638 1.1836 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5485 4.0163 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3157 -0.3655 1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1139 -1.4909 -1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4570 -0.2786 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2559 -1.5757 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9031 1.9947 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7964 3.3973 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6881 -0.6043 1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0565 -2.5149 -1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8294 -0.5174 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1987 -2.5997 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4451 -0.6802 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5992 -3.0693 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4979 -0.9782 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0332 -4.5898 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1943 4.5643 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9311 0.1219 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4649 5.0961 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7357 -0.3072 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6985 -1.0657 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9866 -0.1522 -2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 -1.2160 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8866 1.5376 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6977 4.0037 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1620 -0.7299 2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3648 -2.8762 -2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3570 -0.5638 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5797 -2.9845 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4630 -0.0238 -1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5481 -1.1695 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1560 -1.8148 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7511 -5.3748 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2462 -5.0611 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5824 -3.8274 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 24 1 0 0 0 0
2 26 1 0 0 0 0
3 25 1 0 0 0 0
3 27 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 28 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 13 2 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 29 1 0 0 0 0
13 19 1 0 0 0 0
13 30 1 0 0 0 0
14 20 1 0 0 0 0
14 31 1 0 0 0 0
15 21 1 0 0 0 0
15 32 1 0 0 0 0
16 22 2 0 0 0 0
16 33 1 0 0 0 0
17 23 2 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 24 2 0 0 0 0
20 37 1 0 0 0 0
21 25 2 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[bis(4-methoxyphenyl)methylidene]-1H-indol-2-one
4.2 InChl
InChI=1S/C23H19NO3/c1-26-17-11-7-15(8-12-17)21(16-9-13-18(27-2)14-10-16)22-19-5-3-4-6-20(19)24-23(22)25/h3-14H,1-2H3,(H,24,25)
4.3 InChlKey
KUEYYIJXBRWZIB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(=C2C3=CC=CC=C3NC2=O)C4=CC=C(C=C4)OC
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
