3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-0.3518 2.9681 0.0324 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0979 3.9618 0.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4582 0.9144 0.0775 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6149 -1.8567 0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5939 -4.5686 -0.0654 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 -2.4307 -0.1533 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6020 -0.1926 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8873 0.4042 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4608 -1.6016 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1140 -0.4657 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4462 0.6407 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8578 -1.7830 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8616 0.0458 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9742 -1.3637 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1767 -2.1594 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6540 2.0425 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0426 1.7927 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9270 2.6099 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0771 0.7792 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2388 -1.9803 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6454 -3.8019 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3272 0.1549 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4081 -1.2275 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8096 3.4259 -1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1677 4.5732 1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0149 1.2919 -1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1709 -2.1735 1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9725 0.0315 -0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3539 -0.6400 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7425 -1.6307 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7185 -2.4468 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0395 -3.2364 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0368 2.2309 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1376 1.8511 0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3167 -3.0669 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6973 -4.1931 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7721 3.9270 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9379 2.6029 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1020 4.1527 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2804 5.6518 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0342 4.1997 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2502 4.3881 1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9125 1.8874 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2967 0.4065 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3030 1.9006 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1344 -2.6652 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5136 -2.8584 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3347 -1.2634 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 18 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 23 1 0 0 0 0
4 27 1 0 0 0 0
5 21 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 17 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
14 15 2 0 0 0 0
14 20 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
19 22 2 0 0 0 0
19 34 1 0 0 0 0
20 23 2 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,5,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10-carbaldehyde
4.2 InChl
InChI=1S/C21H21NO5/c1-24-16-9-13-7-15-19-12(5-6-22(15)11-23)8-18(26-3)21(27-4)20(19)14(13)10-17(16)25-2/h7-11H,5-6H2,1-4H3
4.3 InChlKey
BZNWDTCCJWAIIP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=CC3=C4C(=CC(=C(C4=C2C=C1OC)OC)OC)CCN3C=O
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
