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
1.8700 3.0576 1.1306 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2572 -1.1107 -1.1804 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.7736 -1.4056 0.9527 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0843 0.3562 -1.4781 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4935 0.2695 0.6490 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8274 1.2147 -0.3890 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6538 -1.4019 0.1642 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4402 -0.6635 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4243 0.6664 -1.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7022 -1.4491 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4321 -0.6310 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7737 -0.9568 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2865 0.0055 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0072 2.3076 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6635 0.1568 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7541 -0.6969 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9433 -0.7379 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7053 0.9643 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4838 0.1087 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2179 -0.8587 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9840 0.8512 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2339 -0.0464 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5797 0.5632 -2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0026 0.8216 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6529 1.7317 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6801 -2.4846 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7797 -0.0933 1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9475 -1.4059 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7066 0.2603 -2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6146 1.7423 -1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1272 -1.2715 -2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8173 -2.5190 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1783 1.9235 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6018 3.0040 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6759 -2.1105 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3460 -1.3862 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9343 2.5970 1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5255 1.6690 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4429 -0.3801 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1094 1.1328 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5374 0.1877 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4150 -1.5577 2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7906 1.4721 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2349 -0.1175 1.1247 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 3 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
(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
4.3 InChlKey
VXTDUGOBAOLMED-UHFFFAOYSA-N
4.4 Canonical SMILES
CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)CO
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
