3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
0.9680 -2.2375 -1.0309 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9401 -0.5912 -0.0449 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1616 1.1636 -1.9252 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6354 0.8906 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7652 -0.5487 0.4501 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6044 0.2934 0.9466 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2614 -1.6774 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3910 -0.3190 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2698 1.2210 -1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5947 1.8616 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7516 -1.5149 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1186 0.0595 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2378 1.2623 1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2975 -0.2781 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9129 0.5844 -0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0741 -0.8351 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2718 0.8820 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4328 -0.5376 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0316 0.3210 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5440 -0.8387 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6011 0.5378 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5069 -2.6432 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6664 -1.6179 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1699 1.2435 -2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5712 0.5327 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8127 2.2163 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5267 1.8900 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1683 2.8705 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8533 1.6057 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6365 1.7725 1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8671 0.9740 2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7714 2.0091 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7319 -1.4004 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6217 -1.5071 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7512 1.5496 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0246 -0.9744 1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6082 1.7845 -2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1769 0.9517 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0896 0.5526 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
2 33 1 0 0 0 0
3 15 1 0 0 0 0
3 37 1 0 0 0 0
3 38 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
12 13 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2Z,5R)-2-[1-(2-aminoanilino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
4.2 InChl
InChI=1S/C16H20N2O/c1-9(18-12-7-5-4-6-11(12)17)14-13(19)8-10-15(14)16(10,2)3/h4-7,10,15,18H,8,17H2,1-3H3/b14-9+/t10-,15-/m1/s1
4.3 InChlKey
HWHNCCMCOLZUAA-GGHFEUGWSA-N
4.4 Canonical SMILES
C/C(=C/1\[C@H]2[C@H](C2(C)C)CC1=O)/NC3=CC=CC=C3N
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
