3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 56 0 0 0 0 0 0 0999 V2000
3.3836 -0.3836 -1.0296 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5085 0.7281 -0.4462 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3789 -1.2532 0.2974 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8564 0.3927 -0.1094 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8100 -0.3707 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1905 -0.0327 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7265 -0.2423 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3109 -0.1227 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3429 -0.5344 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1764 0.8404 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8143 1.2107 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2697 0.0069 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4428 0.7902 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6886 0.1875 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1228 0.0028 -0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3440 0.0389 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0531 1.1477 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6269 -0.3547 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3359 0.7540 -1.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0469 1.1137 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0117 -2.2430 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3440 1.8602 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0862 -3.5366 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8164 -1.3918 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5858 0.3030 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1730 0.9815 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4157 -0.7133 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9325 -0.9251 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7357 0.7673 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3255 -1.1308 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1003 0.5714 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1615 0.1679 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3014 -1.5612 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2697 0.7589 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3067 1.8944 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9056 1.1658 1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9486 2.2657 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9739 -0.1679 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7314 -0.5837 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7233 1.2026 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9494 -0.5131 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4479 0.1085 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0327 -0.2538 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5501 1.7330 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1958 -0.9620 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7173 1.0355 -2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3555 1.7733 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2351 0.2254 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4336 -2.4033 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0214 -1.9138 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1749 2.7483 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0618 1.2310 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7885 2.1707 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0840 -3.8727 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6502 -3.3936 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5678 -4.3225 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
3 21 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 14 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2-diethoxy-N-[(4-hexoxyphenyl)methyl]ethanamine
4.2 InChl
InChI=1S/C19H33NO3/c1-4-7-8-9-14-23-18-12-10-17(11-13-18)15-20-16-19(21-5-2)22-6-3/h10-13,19-20H,4-9,14-16H2,1-3H3
4.3 InChlKey
WBCMPXCRPPCZSO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCOC1=CC=C(C=C1)CNCC(OCC)OCC
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
