3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 49 0 1 0 0 0 0 0999 V2000
-0.8891 2.2058 1.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8956 0.4946 -0.1557 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3285 -1.8463 -0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3343 1.2598 -0.4128 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9832 -0.9884 0.1563 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0774 1.4056 -0.6184 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.1405 1.8887 0.0404 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5268 0.1253 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2411 0.8553 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4443 -0.8730 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8857 -0.5242 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9243 -0.1630 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3315 -1.4819 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5836 1.2646 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0040 -2.1504 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9164 -1.4812 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2171 1.6874 -2.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 -2.4515 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5522 0.2875 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2276 -1.0461 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9361 0.8056 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6948 -1.8153 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2634 0.4411 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6327 -0.8363 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3821 -0.8626 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2260 3.4539 1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4229 0.3452 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4967 2.7914 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8516 2.3157 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6935 -2.9443 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7155 -2.5471 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0558 2.7541 -2.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5209 1.1228 -2.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2118 1.4404 -2.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6572 -3.4607 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6931 1.8359 -0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0132 -2.8187 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9650 -1.0127 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0392 -1.0136 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0497 3.6395 2.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8489 4.2646 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7417 3.4412 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0275 0.7297 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0479 0.2979 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 26 1 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 23 1 0 0 0 0
4 27 1 0 0 0 0
5 24 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
12 21 2 0 0 0 0
13 18 1 0 0 0 0
13 22 2 0 0 0 0
14 19 1 0 0 0 0
14 29 1 0 0 0 0
15 18 2 0 0 0 0
15 30 1 0 0 0 0
16 20 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 24 2 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
11-methoxy-12-methyl-5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene
4.2 InChl
InChI=1S/C21H17NO5/c1-22-20-12(4-3-11-5-16-17(6-13(11)20)25-9-24-16)14-7-18-19(27-10-26-18)8-15(14)21(22)23-2/h3-8,21H,9-10H2,1-2H3
4.3 InChlKey
ZXAGLUIVEUDJAR-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(C2=CC3=C(C=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OCO3)OC
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
