3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
6.0710 0.0716 -0.8030 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8090 2.8629 0.6760 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6424 1.8748 0.6900 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1989 -2.0124 2.9275 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6328 -4.4319 -1.6752 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8668 0.2705 -0.4307 N 0 0 1 0 0 0 0 0 0 0 0 0
0.5058 0.4473 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5923 -0.6459 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5559 1.5599 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3050 1.3568 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7188 1.5247 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9123 -1.9857 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9562 1.4189 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6987 0.6366 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0111 2.0782 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7506 -2.5999 1.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0523 2.5767 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4531 -2.5900 -0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9914 0.8322 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1689 0.6208 -2.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3178 1.8619 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3693 2.7526 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1795 -3.8310 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1179 -3.8409 1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3023 1.9366 -0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4601 0.4793 -2.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3471 -4.4564 0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5268 1.1370 -2.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1135 0.7384 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4959 2.4968 1.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5337 -2.3129 3.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6621 2.9096 3.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4285 -3.7371 -2.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5229 0.8672 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0518 -0.5006 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6067 -0.8573 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6997 -0.1850 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0764 2.2448 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5437 2.0497 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8804 2.3633 -0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2852 0.9508 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4575 -0.1815 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2860 3.2641 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6243 -2.0783 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3516 0.1111 -2.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6303 3.5619 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0169 -4.3338 2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1420 2.4495 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6345 -0.1401 -3.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8393 -5.4230 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5317 1.0287 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8821 1.0776 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5646 0.0203 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6684 1.4139 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4632 3.0102 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7591 -1.7317 4.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2491 -2.0388 2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6290 -3.3769 3.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1672 2.6559 4.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6869 2.4115 3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4695 3.9873 3.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6372 -3.6209 -3.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8560 -4.3564 -3.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9645 -2.7818 -2.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 29 1 0 0 0 0
2 15 1 0 0 0 0
2 30 1 0 0 0 0
3 21 1 0 0 0 0
3 29 1 0 0 0 0
4 16 1 0 0 0 0
4 31 1 0 0 0 0
5 23 1 0 0 0 0
5 33 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
7 10 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 13 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 20 2 0 0 0 0
14 19 1 0 0 0 0
14 42 1 0 0 0 0
15 25 2 0 0 0 0
16 24 1 0 0 0 0
17 22 2 0 0 0 0
17 43 1 0 0 0 0
18 23 2 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
20 26 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
22 46 1 0 0 0 0
23 27 1 0 0 0 0
24 27 2 0 0 0 0
24 47 1 0 0 0 0
25 28 1 0 0 0 0
25 48 1 0 0 0 0
26 28 2 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 32 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1,3-benzodioxol-5-yl)-N-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethoxyphenyl)methyl]ethanamine
4.2 InChl
InChI=1S/C27H31NO5/c1-4-31-25-8-6-5-7-21(25)17-28(18-22-16-23(29-2)10-12-24(22)30-3)14-13-20-9-11-26-27(15-20)33-19-32-26/h5-12,15-16H,4,13-14,17-19H2,1-3H3
4.3 InChlKey
KUMJMHXPCWQTMQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=CC=C1CN(CCC2=CC3=C(C=C2)OCO3)CC4=C(C=CC(=C4)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
