3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 44 0 1 0 0 0 0 0999 V2000
0.4502 -2.5169 -0.5389 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7389 -3.4895 -0.4063 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3411 -1.4563 0.5336 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6478 -0.1446 0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5620 2.8203 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3195 2.0809 0.2681 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4626 0.5774 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2162 2.6237 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2914 -0.2041 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7509 -0.0142 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9790 0.8458 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0734 1.8626 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0275 0.4729 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6593 2.2644 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4997 -1.5719 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8951 -1.3951 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7569 -2.1409 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2507 -0.1828 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2994 2.5372 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4689 0.4988 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4941 1.8546 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3343 -3.7204 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4127 -1.6020 1.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0258 2.2561 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0615 3.6904 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4964 2.5292 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4945 0.8891 -0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6622 0.3813 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7915 2.7650 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5469 2.8965 0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4006 2.2740 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8720 -1.8659 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3258 3.5997 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4341 2.3948 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1875 -4.1833 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0212 -4.4134 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3810 0.4868 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3634 -2.6689 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3561 -1.2059 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 -1.1014 2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 17 1 0 0 0 0
2 22 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 20 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 16 2 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 2 0 0 0 0
12 19 1 0 0 0 0
13 18 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(12R)-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-17-ol
4.2 InChl
InChI=1S/C18H17NO4/c1-21-17-12(20)3-2-9-6-11-14-10(4-5-19-11)7-13-18(23-8-22-13)16(14)15(9)17/h2-3,7,11,19-20H,4-6,8H2,1H3/t11-/m1/s1
4.3 InChlKey
CFUKKPQRQGCLAT-LLVKDONJSA-N
4.4 Canonical SMILES
COC1=C(C=CC2=C1C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5)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
