3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-1.8819 2.9091 -0.9101 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5456 -0.5158 1.2515 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6956 0.1559 1.4148 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6045 -0.6075 -0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8307 -0.9240 0.5122 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0455 0.8364 -0.4908 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8395 -0.4361 1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5895 0.7473 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5730 -0.0150 0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7577 -0.7280 -2.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8554 -1.4935 -1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5298 -2.4205 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8400 1.7645 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5979 1.2484 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8271 0.0341 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9445 0.8375 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8333 -0.8902 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0682 0.7165 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9569 -1.0113 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0743 -0.2078 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7855 1.2297 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3470 -0.1311 2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5552 -1.2221 1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6666 0.5452 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4331 1.6702 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4745 -1.7710 -2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8309 -0.1499 -2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3292 -0.3839 -2.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5131 -1.5620 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4567 -1.0932 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5729 -2.5157 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7896 -2.7645 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1519 -2.6437 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4268 -3.0360 0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2396 1.9335 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5085 -1.4470 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7429 0.8164 2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9523 1.5620 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9798 -1.5319 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9383 1.3421 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9622 -1.7312 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9492 -0.3020 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
2 36 1 0 0 0 0
3 15 1 0 0 0 0
3 37 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 14 2 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
14 35 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,5S)-5,8,8-trimethyl-4-(2-phenylhydrazinyl)bicyclo[3.2.1]oct-3-en-2-one
4.2 InChl
InChI=1S/C17H22N2O/c1-16(2)13-9-10-17(16,3)15(11-14(13)20)19-18-12-7-5-4-6-8-12/h4-8,11,13,18-19H,9-10H2,1-3H3/t13-,17+/m0/s1
4.3 InChlKey
MYNMNPJHWPUYIY-SUMWQHHRSA-N
4.4 Canonical SMILES
C[C@]12CC[C@H](C1(C)C)C(=O)C=C2NNC3=CC=CC=C3
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
