3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
0.1547 1.3947 -1.0151 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4422 2.2460 0.9060 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.0516 1.1160 0.2116 N 0 3 2 0 0 0 0 0 0 0 0 0
-2.2489 0.2353 1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2790 1.5449 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4879 -0.9130 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5474 0.5727 0.0879 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1828 -0.7637 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9572 2.2563 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3076 0.4068 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0696 0.4729 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1267 -2.1648 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4065 -1.8694 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5094 -3.2511 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2463 -3.1004 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7056 0.3001 1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8117 0.5548 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0965 0.2086 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2026 0.4632 -0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8450 0.2901 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9678 -0.1362 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5940 0.9048 1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9628 2.2383 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1565 0.6559 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2890 1.0858 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8597 3.0671 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8924 2.7177 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8980 1.1160 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0286 -0.4583 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8580 0.1110 0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1255 -2.2957 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3890 -1.8003 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0199 -4.2077 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2347 -3.9396 -1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1335 0.2324 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3345 0.6795 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5966 0.0729 2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7856 0.5242 -1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9278 0.2179 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 9 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 13 2 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
M CHG 2 2 -1 3 1
4. 国际命名与标识
4.1 IUPAC Name
5-methyl-5-oxido-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-5-ium
4.2 InChl
InChI=1S/C17H19NO2/c1-18(19)11-12-20-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3
4.3 InChlKey
ADOSMCNCNFMWSW-UHFFFAOYSA-N
4.4 Canonical SMILES
C[N+]1(CCOC(C2=CC=CC=C2C1)C3=CC=CC=C3)[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
