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
-0.5539 2.7562 0.2743 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9397 3.0052 0.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5371 2.2651 -0.8579 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0110 -0.7402 0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7970 -3.2675 0.1592 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8553 -2.2023 -0.2163 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4462 -0.8055 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4007 -2.3244 0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5653 0.3065 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8561 -0.6412 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7658 -1.8432 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3825 -1.2207 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0455 -3.1232 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8992 0.0692 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1773 1.5526 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4115 0.6369 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5501 1.7061 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8497 1.0517 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7601 -1.4811 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6764 -0.4804 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2214 0.7813 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6674 3.6648 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8930 0.3339 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5680 -2.3443 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8671 -3.3037 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1515 -2.2546 1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2010 -1.9810 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5890 -1.6550 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9889 -3.2229 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6896 -3.9875 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8431 -3.1205 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4864 0.7844 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1168 -2.4708 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8977 1.5817 -0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5756 4.3855 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6284 4.2088 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3397 2.7894 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7917 1.1664 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7729 0.6522 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9148 -0.0463 -0.0899 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 37 1 0 0 0 0
4 20 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 13 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 14 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 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 19 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 18 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 21 2 0 0 0 0
19 20 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)-16-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-18-ol
4.2 InChl
InChI=1S/C18H17NO4/c1-21-11-4-10-5-12-15-9(2-3-19-12)6-14-18(23-8-22-14)17(15)16(10)13(20)7-11/h4,6-7,12,19-20H,2-3,5,8H2,1H3/t12-/m1/s1
4.3 InChlKey
PTEWWARRGIJHQK-GFCCVEGCSA-N
4.4 Canonical SMILES
COC1=CC2=C(C(=C1)O)C3=C4C(C2)NCCC4=CC5=C3OCO5
4.5 lsomeric SMILES
COC1=CC2=C(C(=C1)O)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5
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
