3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 77 0 1 0 0 0 0 0999 V2000
0.8716 2.0044 -1.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4893 1.1933 -0.6630 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6891 3.1863 1.2642 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6136 -1.7331 1.5864 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8599 -2.3315 0.2887 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3564 -0.1876 -0.1781 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7576 0.4685 -1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9824 0.2617 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3757 0.0886 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3462 1.2932 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0067 1.5317 -2.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0876 -0.9515 1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8858 0.0311 -2.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3591 -0.4932 1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5976 1.4058 1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9617 1.7821 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3847 2.1637 -3.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9952 -3.4499 2.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0308 -0.6719 2.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2608 0.6579 -3.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1088 -2.2971 2.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0030 -3.0435 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8625 -2.3710 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5130 1.7256 -3.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5409 1.6854 2.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8045 -3.0653 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2574 0.6466 2.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1155 1.2508 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0621 2.7825 1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9944 -2.6099 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2597 -2.5943 1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3697 1.7199 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3162 3.2515 1.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7382 -3.4239 -1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4701 2.7201 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1722 -2.4946 -2.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9016 -3.3137 -2.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1008 -2.8561 -2.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9745 1.8277 -1.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7041 4.2095 2.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2632 -1.2523 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4835 -0.7978 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3789 0.0581 1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0555 2.2357 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8018 2.9919 -3.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5143 -3.8758 3.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3664 -4.2539 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5974 -1.4689 2.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1379 0.3144 -3.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7183 -1.5609 3.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6240 -2.6784 3.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8709 -2.7243 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0176 -2.5065 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5800 -3.0380 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8071 2.2136 -4.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7174 2.7120 2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9916 0.8645 3.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0448 0.4732 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1709 3.2058 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7909 -2.4324 2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8011 -1.9810 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3176 4.0291 2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2039 -3.7826 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1048 -2.1364 -2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0821 -3.5877 -3.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2056 -2.7772 -4.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8739 1.2992 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2270 1.7739 -2.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2353 2.8714 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2857 3.8568 3.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2183 5.1245 1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7532 4.4596 2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 32 1 0 0 0 0
2 39 1 0 0 0 0
3 35 1 0 0 0 0
3 40 1 0 0 0 0
4 14 2 0 0 0 0
4 21 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
5 61 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 41 1 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 16 1 0 0 0 0
11 17 2 0 0 0 0
12 19 2 0 0 0 0
12 23 1 0 0 0 0
13 20 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
15 25 1 0 0 0 0
15 44 1 0 0 0 0
16 28 2 0 0 0 0
16 29 1 0 0 0 0
17 24 1 0 0 0 0
17 45 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 27 1 0 0 0 0
19 48 1 0 0 0 0
20 24 2 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 26 1 0 0 0 0
22 31 2 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
25 27 2 0 0 0 0
25 56 1 0 0 0 0
26 30 1 0 0 0 0
26 34 2 0 0 0 0
27 57 1 0 0 0 0
28 32 1 0 0 0 0
28 58 1 0 0 0 0
29 33 2 0 0 0 0
29 59 1 0 0 0 0
30 36 2 0 0 0 0
31 60 1 0 0 0 0
32 35 2 0 0 0 0
33 35 1 0 0 0 0
33 62 1 0 0 0 0
34 37 1 0 0 0 0
34 63 1 0 0 0 0
36 38 1 0 0 0 0
36 64 1 0 0 0 0
37 38 2 0 0 0 0
37 65 1 0 0 0 0
38 66 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
40 70 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]-N-[2-(1H-indol-3-yl)ethyl]methanimine
4.2 InChl
InChI=1S/C35H32N2O3/c1-23-10-4-5-11-26(23)34-28-13-7-9-15-31(28)40-35(24-16-17-32(38-2)33(20-24)39-3)29(34)22-36-19-18-25-21-37-30-14-8-6-12-27(25)30/h4-17,20-22,34,37H,18-19H2,1-3H3
4.3 InChlKey
CCUNELBHYTXERR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1C2C3=CC=CC=C3OC(=C2C=NCCC4=CNC5=CC=CC=C54)C6=CC(=C(C=C6)OC)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
