3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 1 0 0 0 0 0999 V2000
-3.0461 -2.6647 1.3220 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1096 0.7853 -1.3888 N 0 0 2 0 0 0 0 0 0 0 0 0
1.9850 1.5854 0.5097 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0156 -0.7032 -1.1958 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3383 0.1258 0.8136 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6352 -1.1066 0.1868 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4574 1.4712 -0.2226 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2612 1.2014 1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4651 -1.1726 -1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5432 1.1703 -1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2755 0.7254 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9425 0.9540 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3833 -0.2605 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5794 -2.3016 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7578 -0.3801 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5980 0.8485 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1099 0.7892 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7433 -1.3653 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3294 0.4115 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4022 1.0149 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0389 -1.1503 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3610 0.0218 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5690 -1.1946 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8139 -0.1249 1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8411 -1.4061 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4164 2.5504 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6104 0.8782 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7465 2.1310 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7525 -1.1588 -2.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5717 -2.2029 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9966 0.7200 -2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6188 2.2585 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0463 -3.1570 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4381 -2.0732 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9429 2.4921 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1898 1.3084 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6403 -3.4257 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5073 -2.2843 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3966 1.2340 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8905 -0.4625 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3505 0.1267 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6556 1.9275 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8020 -1.9077 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3739 0.1678 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 37 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
3 35 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 24 1 0 0 0 0
6 14 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 16 2 0 0 0 0
12 13 2 0 0 0 0
13 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,12S,13R,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
4.2 InChl
InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2-/t13-,15+,17-,18-/m0/s1
4.3 InChlKey
VXTDUGOBAOLMED-VICVVEARSA-N
4.4 Canonical SMILES
CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)CO
4.5 lsomeric SMILES
C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3NC5=CC=CC=C45)CO
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
