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
-2.1913 -0.5544 1.4954 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3864 -3.5563 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6519 1.4536 0.3258 N 0 0 2 0 0 0 0 0 0 0 0 0
0.0096 -0.0524 -0.6091 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5081 -0.3231 -0.8448 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2909 1.2084 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7451 0.0631 -1.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4069 0.2003 0.3002 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4628 -1.2970 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6335 -1.8467 -1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1466 1.6873 0.6033 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2351 0.4096 -1.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6739 1.9828 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5059 -2.3857 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4679 1.5879 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3086 0.9246 1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4862 -1.5240 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5791 -0.5840 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7846 2.6059 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8441 0.1669 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6528 -0.8635 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2691 0.8512 -2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4583 0.0497 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4656 -2.1363 -2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5962 -2.2329 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5901 1.9223 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7785 -0.4706 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6554 0.6428 -2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3935 2.8800 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5333 1.6763 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1834 2.5191 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6852 1.1267 2.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2523 1.4561 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 -2.5306 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8947 -0.9086 2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4480 -0.7564 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3496 2.4634 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8615 2.4199 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6485 3.6587 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8238 -0.2366 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 40 1 0 0 0 0
2 14 2 0 0 0 0
3 6 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 13 2 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
9 14 1 0 0 0 0
9 17 2 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4R,5S,6R)-5-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,9-dien-8-one
4.2 InChl
InChI=1S/C16H21NO2/c1-10-8-14-16-5-3-7-17(14)6-2-4-11(16)13(18)9-12(16)15(10)19/h4,8,10,12,15,19H,2-3,5-7,9H2,1H3/t10-,12+,15+,16+/m1/s1
4.3 InChlKey
PTEBXFXCFVNVOZ-LPGAHRBXSA-N
4.4 Canonical SMILES
C[C@@H]1C=C2[C@@]34CCCN2CCC=C3C(=O)C[C@H]4[C@H]1O
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
