3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 51 0 1 0 0 0 0 0999 V2000
-2.1097 2.8723 -0.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9693 -1.7987 -0.1394 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8083 -2.4510 -0.0641 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0598 0.3881 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3754 -1.0989 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5467 0.6565 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5903 -0.3886 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5031 -2.0270 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 -1.8332 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1862 -0.0792 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2349 1.2844 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7827 1.2055 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6426 0.7944 1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6049 0.6312 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6007 1.5888 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0882 1.9857 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9363 1.2845 -0.2164 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8558 -1.0712 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1909 -0.6813 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7301 2.2948 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5146 2.7064 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0239 0.7265 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0684 -2.8153 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6286 -4.1745 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4323 -1.3121 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2160 -1.3220 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6456 -1.8440 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7901 -3.0698 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4537 -2.3598 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8567 -2.3085 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7482 2.2837 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3355 1.0282 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8425 0.9300 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7097 0.5524 1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1340 0.2887 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5434 1.8719 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2521 1.2578 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7913 2.8150 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4422 3.3440 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0894 3.4568 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6460 2.9051 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7090 0.7020 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2829 -0.2977 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9313 1.3354 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8316 -4.9236 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2082 -4.3258 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2850 -4.3443 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 21 1 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 18 1 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 7 2 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
16 20 2 0 0 0 0
16 38 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R)-5,9,17,17-tetramethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),9,13(18),19-hexaene
4.2 InChl
InChI=1S/C21H23NO2/c1-11-10-23-19-14-7-8-15-13(6-5-9-21(15,3)4)17(14)18-20(16(11)19)24-12(2)22-18/h7-8,11H,5-6,9-10H2,1-4H3/t11-/m0/s1
4.3 InChlKey
VGFRZPFHPPQFQG-NSHDSACASA-N
4.4 Canonical SMILES
CC1COC2=C1C3=C(C4=C2C=CC5=C4CCCC5(C)C)N=C(O3)C
4.5 lsomeric SMILES
C[C@H]1COC2=C1C3=C(C4=C2C=CC5=C4CCCC5(C)C)N=C(O3)C
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
