3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 70 0 1 0 0 0 0 0999 V2000
4.5916 1.9679 1.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6834 -0.1179 -0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0253 0.4555 0.5515 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0983 -0.3575 0.2755 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4862 0.8281 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0444 -0.3819 1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2418 -1.6737 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6451 2.1373 0.1460 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6315 -0.2346 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1779 0.9869 2.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1579 3.2515 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9200 -2.8697 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6953 -0.2508 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9840 -4.2101 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2044 3.4783 -1.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3481 4.5450 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7184 -5.4084 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9755 -4.2052 -1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6037 -0.0968 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0343 0.0489 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5939 1.3184 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8003 -1.0857 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9193 1.4535 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1257 -0.9506 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6851 0.3189 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8336 -0.7174 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6159 1.7701 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8110 0.9257 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4665 0.5910 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0435 -0.6986 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7079 -1.0893 2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2834 -1.7783 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6628 -1.6521 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6860 2.4453 0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4825 0.7096 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3549 -1.0012 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9419 0.9438 2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2455 1.3071 2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1437 2.9773 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9214 -2.8034 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6331 -2.9379 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8962 0.5806 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7621 -1.1864 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9895 -4.3300 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4785 4.3867 -2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2442 2.6593 -2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1695 3.5957 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4077 4.8737 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0885 4.4249 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7033 5.3499 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9124 -0.8978 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4424 -5.4360 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8049 -6.3492 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7145 -5.3605 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9740 -3.9238 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9037 -5.2010 -1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2731 -3.5250 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3608 0.7326 -1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5080 -1.0148 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0066 2.2098 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3746 -2.0799 -0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3081 2.4622 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6792 -1.8633 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8493 -0.4470 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4085 -1.3134 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9369 -1.3401 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6577 1.7094 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6250 2.3135 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0819 2.3587 1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
2 51 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 10 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 12 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 20 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 60 1 0 0 0 0
22 24 2 0 0 0 0
22 61 1 0 0 0 0
23 25 2 0 0 0 0
23 62 1 0 0 0 0
24 25 1 0 0 0 0
24 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N-dimethyl-4-[[2-[(2R,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline
4.2 InChl
InChI=1S/C24H42N2O/c1-19(2)11-12-24(14-16-27-23(17-24)20(3)4)13-15-25-18-21-7-9-22(10-8-21)26(5)6/h7-10,19-20,23,25H,11-18H2,1-6H3/t23-,24-/m1/s1
4.3 InChlKey
NWJCQRQGIZSGST-DNQXCXABSA-N
4.4 Canonical SMILES
CC(C)CC[C@]1(CCO[C@H](C1)C(C)C)CCNCC2=CC=C(C=C2)N(C)C
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
