3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
-3.6882 0.4266 1.1600 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.3071 0.3665 -0.1558 N 0 3 2 0 0 0 0 0 0 0 0 0
-0.5021 1.0526 -0.0545 N 0 0 1 0 0 0 0 0 0 0 0 0
1.1271 2.5720 0.8369 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9184 -0.2956 0.3987 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2171 -0.6693 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7917 1.7099 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5127 2.1060 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0530 -1.4680 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8258 1.4847 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5094 -0.0160 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1203 -1.5367 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4839 -0.3624 -1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8282 0.8241 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1803 -2.5846 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9072 -2.7008 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1508 1.2712 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6090 -3.7320 1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6515 -3.7917 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4148 2.9780 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4554 2.3656 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1346 -0.1938 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6426 -1.6129 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0495 -0.7473 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5919 2.4345 -0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6210 1.6214 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1687 3.0541 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7067 2.2752 1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2103 -0.0678 -2.0240 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2729 0.7506 -0.8160 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8590 -0.9869 -0.6125 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3290 -0.6073 -2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6547 -0.1223 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 -2.5674 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7380 -2.7591 -1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9469 0.7680 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4044 -4.5773 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2695 -4.6820 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4726 2.7281 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5901 3.8427 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 10 1 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 14 2 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 14 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
15 18 1 0 0 0 0
15 34 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
17 21 2 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
21 39 1 0 0 0 0
M CHG 2 1 -1 2 1
M ISO 3 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
5-oxido-5-(trideuteriomethyl)-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
4.2 InChl
InChI=1S/C17H19N3O/c1-20(21)10-9-19-16(12-20)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)19/h2-8,16H,9-12H2,1H3/i1D3
4.3 InChlKey
GAFCUVMEBFTFQJ-FIBGUPNXSA-N
4.4 Canonical SMILES
C[N+]1(CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4)[O-]
4.5 lsomeric SMILES
[2H]C([2H])([2H])[N+]1(CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4)[O-]
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
