3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 39 0 0 0 0 0 0 0999 V2000
2.3251 -2.4731 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7591 2.0977 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5692 2.7017 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3077 0.2537 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2041 -1.1023 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4658 -0.2626 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5944 -1.3186 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7352 0.4435 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6575 1.3267 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0019 1.0151 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5763 -0.7058 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7915 -0.7260 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6517 -2.2056 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0265 -1.9981 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9738 -0.5625 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3809 1.7050 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6457 -2.1018 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5693 0.6950 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0540 0.0315 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7728 1.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8276 3.0980 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9020 -1.7404 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2689 -3.2228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6489 -2.8899 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8134 2.6301 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3478 -2.9234 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1235 0.6679 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1242 0.6678 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9214 -0.6369 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6497 0.8103 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2284 2.8148 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2073 4.1087 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7514 -2.3509 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9545 -1.4347 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7513 -2.3515 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 9 1 0 0 0 0
3 21 2 0 0 0 0
4 5 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
8 11 1 0 0 0 0
8 16 2 0 0 0 0
9 10 2 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
12 17 2 0 0 0 0
12 19 1 0 0 0 0
13 14 2 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
15 18 1 0 0 0 0
15 22 1 0 0 0 0
16 20 1 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13,15,17,19-nonaene
4.2 InChl
InChI=1S/C19H13NO2/c1-10-4-3-5-13-12(10)6-7-14-16(13)17-19(22-9-20-17)15-11(2)8-21-18(14)15/h3-9H,1-2H3
4.3 InChlKey
ZBXNXVRDRXYXHY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C=CC3=C(C2=CC=C1)C4=C(C5=C3OC=C5C)OC=N4
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
