3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 46 0 1 0 0 0 0 0999 V2000
3.5157 2.3427 1.0625 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0951 -0.6390 -1.4279 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.0134 -1.6113 0.3666 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0056 0.8242 -1.0884 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3080 -0.2048 0.8399 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4336 -1.4355 -0.3381 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6053 1.0747 0.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2306 -1.3012 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5275 -1.0210 -1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4740 1.3075 -1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2516 -0.6998 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9653 -0.9270 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3996 0.3300 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5498 2.2430 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7760 0.4206 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5745 -0.8310 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1356 -0.8085 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7575 1.4245 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2991 -0.5161 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4317 -1.0763 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0569 1.1679 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3865 -0.0636 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5643 1.3929 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7691 -0.0423 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3899 -2.4896 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8098 1.3502 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5746 -1.0619 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -2.2595 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7538 1.3964 -2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5819 2.2989 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9882 -0.4887 -2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6011 -2.0932 -1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2721 3.0821 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9766 -2.5571 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1730 -1.2024 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5155 2.3897 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5958 -1.4452 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7564 0.0995 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2145 0.0339 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6909 -2.0351 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8169 1.9395 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4023 -0.2414 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
3 34 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 7 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 8 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 14 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 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 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
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 22 2 0 0 0 0
21 41 1 0 0 0 0
22 42 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-tetraene-13-carbaldehyde
4.2 InChl
InChI=1S/C19H20N2O/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/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15+,17-,18-/m0/s1
4.3 InChlKey
MHASSCPGKAMILD-VICVVEARSA-N
4.4 Canonical SMILES
CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)C=O
4.5 lsomeric SMILES
C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3NC5=CC=CC=C45)C=O
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
