3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 47 0 1 0 0 0 0 0999 V2000
0.0807 1.0844 -1.6795 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6888 -1.3552 0.4357 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9752 0.6597 0.1521 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7958 1.9731 0.6712 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9536 0.0212 -0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3264 -1.4256 -0.1861 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.3238 -0.2111 0.3672 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3754 1.0154 -0.2833 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8433 -0.1858 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4224 -2.6426 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7141 -1.5331 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8811 0.9551 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7783 -2.5995 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5164 -0.2767 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5387 -1.3444 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5760 0.9655 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8994 -0.2736 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9348 -1.3266 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6503 2.1285 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9479 0.9441 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6085 -0.1687 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6379 0.8773 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0430 2.0939 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9999 -0.7575 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0654 1.3822 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1465 -0.1879 1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0249 1.9442 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5499 -2.7521 1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1159 -3.5290 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2057 -2.3522 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7322 -1.7723 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3573 -3.4796 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6449 -2.6475 -1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0873 1.8567 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4712 -2.2017 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1570 3.0763 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1874 0.1920 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6301 2.9964 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5947 -1.2471 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4816 -0.9288 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5306 1.9846 -0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7125 1.4001 1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 37 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 22 1 0 0 0 0
3 24 1 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 21 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 15 1 0 0 0 0
9 16 2 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 22 2 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
19 23 2 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
22 23 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,24R)-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-ol
4.2 InChl
InChI=1S/C19H17NO5/c21-18-11-1-2-14-19(25-9-22-14)13(11)7-20-4-3-10-5-15-16(24-8-23-15)6-12(10)17(18)20/h1-2,5-6,17-18,21H,3-4,7-9H2/t17-,18-/m1/s1
4.3 InChlKey
DKRYSHHGXFYAHR-QZTJIDSGSA-N
4.4 Canonical SMILES
C1CN2CC3=C(C=CC4=C3OCO4)[C@H]([C@H]2C5=CC6=C(C=C51)OCO6)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
