3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 0 0 0 0 0 0999 V2000
1.7300 0.3005 -1.0800 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3758 2.1244 -0.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6264 2.6554 1.2928 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2649 -0.9263 0.1502 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9694 1.6142 -0.2859 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4414 -0.8354 -0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5342 -1.8464 -0.7606 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4072 -0.2590 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8095 0.9789 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5993 -1.9443 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9672 -0.5670 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8406 -1.3170 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7556 -3.3099 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5458 -1.5269 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6690 2.4572 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5695 2.4073 -1.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8813 -1.0407 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3686 0.1783 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6054 0.5974 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3071 -0.2038 -0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7332 -1.4057 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1628 1.8688 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2398 -0.9692 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1284 0.0059 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0571 0.6549 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9675 1.6761 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5234 -1.6580 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8208 -1.9916 1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9469 -2.3882 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9033 -1.1208 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8458 -3.6244 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5691 -3.3134 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9871 -4.0596 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4881 -0.9966 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5065 -1.3860 1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4745 -2.6070 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0277 3.2558 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5540 2.9161 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0290 1.8577 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8538 3.1957 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4465 2.8841 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1286 1.7849 -2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7985 0.7824 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2746 0.0655 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2396 -2.0674 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7427 2.9839 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 22 1 0 0 0 0
2 46 1 0 0 0 0
3 22 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 17 2 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 23 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
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylic acid
4.2 InChl
InChI=1S/C15H24N4O3/c1-4-19(8-7-18(2)3)14(20)11-16-10-13-9-12(15(21)22)5-6-17-13/h5-6,9,16H,4,7-8,10-11H2,1-3H3,(H,21,22)
4.3 InChlKey
RGGMVQDDHDCRDM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CCN(C)C)C(=O)CNCC1=NC=CC(=C1)C(=O)O
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
