3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 43 0 1 0 0 0 0 0999 V2000
-1.9052 2.2451 -0.2493 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2450 3.9763 -0.2307 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1507 0.5243 0.9452 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9712 -1.5621 -0.1612 N 0 0 1 0 0 0 0 0 0 0 0 0
1.5379 -1.3679 0.1794 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0840 0.0938 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6224 -2.2334 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0482 1.1348 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3086 0.3821 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7983 -0.6052 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5174 0.8156 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8340 -2.0239 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2811 -0.7348 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6489 1.7297 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6458 2.4706 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2979 2.7332 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4314 -2.9235 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6318 -0.5963 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7272 -3.1048 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6440 3.6581 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5137 -1.6805 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0644 -2.9313 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3808 -1.6522 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8575 -3.2952 -0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7633 -1.9878 -1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8651 -0.8051 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6135 -0.6917 1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9225 0.9517 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0351 1.5187 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3719 3.2768 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9516 -3.6591 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2505 -3.2048 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5059 -3.0182 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3801 -4.0893 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1655 4.1483 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0414 4.0485 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5504 -1.5604 0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7498 -3.7726 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4371 1.0141 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 18 1 0 0 0 0
3 39 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 15 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 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 16 2 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 21 2 0 0 0 0
19 22 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(12R)-11-methyl-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-18-ol
4.2 InChl
InChI=1S/C18H17NO3/c1-19-6-5-11-8-14-18(22-9-21-14)17-15(11)12(19)7-10-3-2-4-13(20)16(10)17/h2-4,8,12,20H,5-7,9H2,1H3/t12-/m1/s1
4.3 InChlKey
IKMXUUHNYQWZBC-GFCCVEGCSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=CC=C5)O)OCO3
4.5 lsomeric SMILES
CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C(=CC=C5)O)OCO3
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
