3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
4.1584 1.7662 -0.7553 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.5782 0.8243 -2.9705 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9302 -0.2593 -2.0506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5633 -0.7179 1.1113 N 0 0 1 0 0 0 0 0 0 0 0 0
0.2587 -0.1684 0.6272 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8311 -1.2742 0.7186 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1502 -0.7209 0.1728 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2119 0.9740 1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6155 1.5334 1.2751 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4326 -2.5888 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6564 0.4217 1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3521 0.3919 -0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9560 -1.9846 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8929 -3.0671 0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9871 -0.2360 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6571 0.2712 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6720 0.3344 -1.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0738 2.4935 2.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6244 1.0159 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6760 0.9908 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9874 -1.5222 1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8997 -1.5227 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2089 0.5900 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4905 1.8170 1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5497 2.1235 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3449 -2.4719 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2013 -3.3510 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5673 0.8575 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9418 0.0011 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8723 -2.3624 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1841 -1.8401 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7710 -3.3372 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2154 -3.9732 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6200 -0.2258 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5690 1.0090 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0491 2.9268 2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3612 3.3166 2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1631 1.9820 3.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7012 1.5227 -2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4412 0.6886 -3.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 40 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 17 2 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 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
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,13R,15R)-8-chloro-11-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadeca-8,10-dien-12-one
4.2 InChl
InChI=1S/C16H20ClNO2/c1-9-5-11-12-3-2-4-18-8-10(17)6-13(15(20)14(11)19)16(12,18)7-9/h6,9,11-12,20H,2-5,7-8H2,1H3/t9-,11-,12-,16-/m1/s1
4.3 InChlKey
GNHFOJPTLHAKDZ-UBEDBUPSSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@@H]2[C@H]3CCCN4[C@@]3(C1)C(=C(C2=O)O)C=C(C4)Cl
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
