3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 69 0 1 0 0 0 0 0999 V2000
-1.1064 -1.1206 0.2665 N 0 0 2 0 0 0 0 0 0 0 0 0
1.3186 -0.9096 0.1091 N 0 0 1 0 0 0 0 0 0 0 0 0
0.2306 -3.9408 -1.8093 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1415 -2.5557 -1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0747 -2.4423 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4316 -2.2242 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1473 -0.8793 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2597 -1.0139 1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5413 -0.5966 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6136 0.4413 1.5339 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6997 -0.1222 -0.0553 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0185 -1.6304 -2.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8983 1.3426 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3484 1.1213 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8105 0.5415 2.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0003 0.1691 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1126 0.9608 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0393 2.4085 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6553 -0.3038 3.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4584 -0.9824 1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2833 1.8357 -1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6137 3.5714 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5544 1.4816 -2.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4165 4.8476 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9975 -2.5947 -0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0379 -3.2319 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6235 -3.0032 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2778 -2.2383 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2680 -1.6017 1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1097 0.1202 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1436 -1.4590 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0774 -1.6107 2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3481 0.1994 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8437 -1.4680 1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7601 0.8837 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9432 -0.9304 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8334 -1.7293 -3.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9261 -1.8741 -3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0863 -0.5752 -2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0076 1.3644 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0325 2.3750 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1831 1.3214 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4926 0.8814 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3135 -4.5801 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6313 -4.1957 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9469 1.5891 2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7374 0.2237 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8026 0.4091 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8746 1.0422 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0253 1.0389 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0287 -0.0832 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9237 2.7202 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2419 2.2235 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7242 -1.3730 3.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4553 -0.0672 4.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6982 -0.1063 4.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7907 -1.1269 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4554 -0.7708 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5135 -1.9171 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4182 1.7131 -2.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3224 2.8915 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6814 3.3184 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3757 3.7460 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4397 1.6309 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6557 2.1149 -3.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5373 0.4375 -2.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3442 5.1453 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1080 5.6658 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6425 4.7149 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 44 1 0 0 0 0
3 45 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 20 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 21 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 22 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 23 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 24 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
24 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine
4.2 InChl
InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3
4.3 InChlKey
DTOUUUZOYKYHEP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(CC)CN1CC(CN(C1)CC(CC)CCCC)(C)N
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
