3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 0 0 0 0 0 0999 V2000
1.5172 -2.7212 0.0594 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6825 -1.5203 -1.2688 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9159 2.3521 0.9267 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0515 1.0202 -0.2291 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5511 -0.2022 0.3664 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1877 -1.2860 1.7620 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8257 0.9094 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5949 -0.7605 1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2267 -0.7015 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0525 1.1189 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9381 0.0948 -1.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5145 -1.8079 1.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9950 1.7372 0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0888 -1.8980 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4203 2.2073 -1.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3782 2.8101 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5861 3.0434 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2937 -1.7901 0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0078 -1.0635 0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3139 -0.7827 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9877 -1.4223 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4961 0.4967 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3872 -1.4568 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6425 -0.8514 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7514 1.1021 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8246 0.4281 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4116 -2.8235 -1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7681 2.9712 1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9296 0.7964 0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5875 -1.1904 1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4988 0.0663 2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3210 -0.0421 -2.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5763 -2.1571 2.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6658 -2.6764 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8290 1.5741 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9527 -1.7108 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5379 -2.7600 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4730 -2.1752 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5736 2.4006 -3.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7270 3.4728 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0955 3.8842 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8921 -0.5397 2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1160 -0.2721 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8365 -2.2429 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6402 1.0094 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1910 -2.4501 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3490 -3.2061 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1129 -3.5159 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6884 -2.7926 -2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0839 3.9539 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9860 3.1492 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4012 2.4145 2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1533 -0.2701 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4916 1.1800 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8634 1.3318 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 24 1 0 0 0 0
2 27 1 0 0 0 0
3 25 1 0 0 0 0
3 28 1 0 0 0 0
4 26 1 0 0 0 0
4 29 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
6 42 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 17 2 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-[2-(2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
4.2 InChl
InChI=1S/C23H26N2O4/c1-16-13-18-7-5-6-8-19(18)25(16)12-11-24-22(26)10-9-17-14-20(27-2)23(29-4)21(15-17)28-3/h5-10,13-15H,11-12H2,1-4H3,(H,24,26)/b10-9+
4.3 InChlKey
YBHUXHFZLMFETJ-MDZDMXLPSA-N
4.4 Canonical SMILES
CC1=CC2=CC=CC=C2N1CCNC(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC
4.5 lsomeric SMILES
CC1=CC2=CC=CC=C2N1CCNC(=O)/C=C/C3=CC(=C(C(=C3)OC)OC)OC
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
