3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
1.1528 2.3306 0.3038 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6265 -2.5059 0.8295 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5627 0.8051 -0.3565 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0978 -0.5077 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3222 -1.5131 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5486 -1.6838 1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 0.5976 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3711 -0.9332 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3758 -0.4138 1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9064 0.0802 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6663 -2.1795 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1778 1.9420 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6510 0.9986 -1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3025 -0.3630 -1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5499 -3.7442 1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2901 -0.0246 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8345 -2.8891 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0236 0.8874 -1.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4763 -1.0580 -1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8442 0.3763 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7362 -2.3036 -1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5855 3.3914 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9908 3.7466 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3748 4.9635 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1812 1.0839 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1732 -2.4712 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2657 -2.0171 2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2117 -0.6283 2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8070 0.3781 2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8404 2.8023 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2444 1.6413 1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0356 1.4125 -2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1200 0.6078 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9124 -3.5474 2.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1561 -4.5163 1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4837 -4.0971 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9499 -0.4303 1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0547 -3.8563 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4482 1.2035 -2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1914 -0.6188 -2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9134 0.2868 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6541 -2.8274 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5555 3.0634 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9155 4.2514 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7400 2.9632 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4135 5.1592 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6675 5.7801 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 22 1 0 0 0 0
2 5 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
3 25 1 0 0 0 0
4 5 2 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 16 2 0 0 0 0
11 17 2 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 18 1 0 0 0 0
13 32 1 0 0 0 0
14 19 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 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
(2R)-12-methyl-2-(prop-2-enoxymethyl)-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,13,15,17-heptaene
4.2 InChl
InChI=1S/C22H23NO/c1-3-14-24-15-19-17-9-5-4-8-16(17)12-13-21-22(19)18-10-6-7-11-20(18)23(21)2/h3-11,19H,1,12-15H2,2H3/t19-/m1/s1
4.3 InChlKey
WWTSKVBXZURUSQ-LJQANCHMSA-N
4.4 Canonical SMILES
CN1C2=C([C@@H](C3=CC=CC=C3CC2)COCC=C)C4=CC=CC=C41
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
