3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
0.0917 1.6001 -0.8118 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9477 1.2319 0.1749 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.4791 0.2982 -0.9408 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3696 -0.8495 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9502 0.6059 1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4483 -0.7150 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3809 2.2928 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2632 1.8047 -1.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8592 0.3501 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0270 -2.1441 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1505 -1.8743 0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0630 1.7768 0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7270 -3.2754 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7925 -3.1399 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8727 -0.4778 -0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1037 1.2257 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1392 -0.4298 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3700 1.2737 1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3878 0.4459 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6221 0.1372 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1240 1.2777 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3991 0.3854 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1792 2.6887 -1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0117 3.1188 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0276 2.5884 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5675 0.9153 -2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7793 -2.2865 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9958 -1.7935 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5583 0.9829 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7351 2.5549 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8264 2.2033 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4453 -4.2565 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3489 -4.0143 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7099 -1.1488 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3290 1.8733 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9334 -1.0701 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5633 1.9534 2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3740 0.4839 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 8 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 12 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 10 2 0 0 0 0
5 6 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 11 2 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 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 19 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
4.2 InChl
InChI=1S/C17H19NO/c1-18-11-12-19-17(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
RGPDEAGGEXEMMM-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCOC(C2=CC=CC=C2C1)C3=CC=CC=C3
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
