3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-0.7106 2.5547 -1.5194 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9784 1.9483 0.7066 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0044 -0.6516 -1.3824 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1239 2.2584 0.7352 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3625 0.3081 -0.8558 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3978 0.7054 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2886 1.8958 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7217 -0.5346 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1198 -1.3682 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1761 2.8738 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1787 0.6027 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8064 -1.0295 1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6466 -2.6771 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3245 -2.3369 1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7394 -3.1462 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9260 2.1647 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2208 1.4603 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5174 -0.5531 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2696 -1.5778 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2946 -2.8971 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2430 2.4377 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1195 1.5786 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1438 3.7091 1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3820 3.2847 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8420 1.3083 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4586 -1.0015 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4725 -0.4144 2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9688 -3.3079 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4702 1.9017 1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3806 -2.7242 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3519 -4.1583 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6171 0.0300 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6819 -1.0022 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3963 0.0449 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0760 -1.2264 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4911 -3.3042 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1145 -3.5931 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 26 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
4 29 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 15 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 20 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(1H-indol-3-yl)ethyl]-N'-prop-2-enyloxamide
4.2 InChl
InChI=1S/C15H17N3O2/c1-2-8-16-14(19)15(20)17-9-7-11-10-18-13-6-4-3-5-12(11)13/h2-6,10,18H,1,7-9H2,(H,16,19)(H,17,20)
4.3 InChlKey
LIDRLXKWMJTFDX-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCNC(=O)C(=O)NCCC1=CNC2=CC=CC=C21
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
