3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
1.2510 1.1787 0.6750 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1362 -2.4695 -0.2288 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0350 0.1560 -0.6674 N 0 0 1 0 0 0 0 0 0 0 0 0
1.9676 -1.5830 0.0654 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1321 -0.4264 -1.3712 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7380 1.6868 -0.5663 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9967 0.7568 -1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7786 1.5933 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2971 -0.0831 -1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6609 -1.5370 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5601 0.8174 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9177 -0.5086 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4720 0.0104 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4285 -2.8996 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5213 1.8117 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2996 -0.7871 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9218 -1.1269 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1108 1.2345 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8739 1.5051 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2634 0.2050 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0105 -1.0402 1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1995 1.3214 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6493 0.1840 1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1469 -0.9382 -2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0801 2.7140 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0402 0.4986 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6205 1.2242 -2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1512 1.9171 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 2.2117 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3099 -1.0990 -1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4345 0.5779 -2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9788 -2.7925 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0602 -3.3544 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5959 -3.5832 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2139 2.8257 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6660 -1.7840 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4316 -2.0865 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7750 2.1279 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6198 2.2739 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3187 -0.0458 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3603 -1.9256 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6976 2.2743 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4970 0.2517 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 10 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 20 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,11S)-12-benzyl-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
4.2 InChl
InChI=1S/C19H20N2O2/c1-20-16-9-5-6-10-18(16)23-15-11-17(19(20)22)21(13-15)12-14-7-3-2-4-8-14/h2-10,15,17H,11-13H2,1H3/t15-,17-/m0/s1
4.3 InChlKey
COWAWLSWZUYZBE-RDJZCZTQSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2O[C@H]3C[C@@H](C1=O)N(C3)CC4=CC=CC=C4
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
