3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 1 0 0 0 0 0999 V2000
-0.2168 -2.9761 -0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5681 -3.4496 -0.2288 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7926 -2.2747 0.9326 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9969 0.9876 -0.1587 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0466 2.9337 -0.1522 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.9793 1.9553 0.1816 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4417 0.4964 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2621 2.1443 -0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8277 0.1923 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4632 -0.5353 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2688 2.6187 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8513 1.2931 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 1.1407 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9728 -0.1732 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9535 -1.8358 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2601 -1.1342 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3038 -2.1191 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6457 4.3135 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6899 1.5186 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0041 -1.0579 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6903 0.6129 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3469 -0.6707 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2381 -3.9868 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9693 0.0064 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6830 2.0973 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6756 3.1503 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0015 2.0238 -1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0312 3.3923 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0631 2.5815 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2646 1.4149 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6757 1.0102 0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3166 -1.3814 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8345 4.6448 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3323 4.4387 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4746 5.0052 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9595 2.5271 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0787 -1.4084 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0867 -4.6889 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1383 -4.5321 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9289 -2.2698 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9412 -0.8548 -0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8753 -0.2874 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9541 0.4708 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 40 1 0 0 0 0
4 21 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 19 1 0 0 0 0
14 20 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 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(12R)-16-methoxy-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/C19H19NO4/c1-20-4-3-10-7-15-19(24-9-23-15)18-16(10)13(20)6-11-5-12(22-2)8-14(21)17(11)18/h5,7-8,13,21H,3-4,6,9H2,1-2H3/t13-/m1/s1
4.3 InChlKey
SFOMHAXOBRLRFH-CYBMUJFWSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=CC(=C5)OC)O)OCO3
4.5 lsomeric SMILES
CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C(=CC(=C5)OC)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
