3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
3.2129 1.7567 0.9590 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7373 1.1032 -0.0809 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7615 -0.3581 -0.5061 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6378 0.3672 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6248 -1.1132 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5834 -1.2835 -1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7340 -0.6615 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8282 -2.1178 1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2238 2.0991 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5628 1.7468 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3288 0.3434 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3870 -1.2518 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1979 -2.9064 1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6138 0.7703 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6720 -0.8249 -1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2855 0.1862 -0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5276 2.1442 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2939 0.3894 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0630 -0.3720 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0101 1.0380 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2837 -0.7211 -2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9295 -1.8464 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1648 -2.0069 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8539 -2.4109 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8074 1.6445 -1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4685 2.7515 -0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0402 2.7381 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4193 2.2534 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9990 2.4828 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9749 1.0009 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8104 0.8029 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9196 -2.0400 -1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2259 -2.6047 1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1004 -3.9677 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0330 -2.7924 2.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1941 -1.2802 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2843 0.4694 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5349 2.5678 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2404 1.3198 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8499 2.9381 1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 18 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 15 2 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-3-(3-methoxyphenyl)-N,N,2-trimethylpent-3-en-1-amine
4.2 InChl
InChI=1S/C15H23NO/c1-6-15(12(2)11-16(3)4)13-8-7-9-14(10-13)17-5/h6-10,12H,11H2,1-5H3/b15-6-
4.3 InChlKey
JHKJGWJFBYPMCY-UUASQNMZSA-N
4.4 Canonical SMILES
CC=C(C1=CC(=CC=C1)OC)C(C)CN(C)C
4.5 lsomeric SMILES
C/C=C(\C1=CC(=CC=C1)OC)/C(C)CN(C)C
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
