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
0.2935 2.9074 0.1712 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9225 3.8256 0.1580 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4549 0.6362 -0.7537 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6400 -1.9978 0.1024 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6431 -2.5381 0.1906 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.4118 -1.7903 -0.1733 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5819 -0.2678 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2171 -2.2024 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8832 0.2980 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4221 0.5565 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7917 -2.0060 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1009 -0.5846 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0290 -1.4304 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9172 -0.0758 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6510 1.9287 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0506 1.6844 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9211 2.4674 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5206 -3.9745 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2817 -2.0606 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0954 0.5885 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3390 -0.0496 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4336 -1.3696 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5129 4.0972 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1462 1.3574 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1640 -2.0033 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0071 -3.2709 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4349 -2.0197 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6869 -2.6148 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5973 -2.0280 -1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5179 -0.6070 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8629 -0.1587 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0392 2.1310 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7803 -4.4448 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2509 -4.1768 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4650 -4.4890 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3553 -3.0973 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0691 1.6133 -0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2390 4.7448 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2985 4.6267 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3227 -1.3870 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4673 0.6869 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5088 2.1496 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0322 1.8164 -0.1835 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 21 1 0 0 0 0
3 24 1 0 0 0 0
4 22 1 0 0 0 0
4 40 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 1 0 0 0 0
13 19 2 0 0 0 0
14 20 2 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 22 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 22 2 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)-17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol
4.2 InChl
InChI=1S/C19H19NO4/c1-20-4-3-10-7-16-19(24-9-23-16)18-12-8-15(22-2)14(21)6-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m1/s1
4.3 InChlKey
MPWZJVCAMFAIGV-CYBMUJFWSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C4=C2[C@H]1CC5=CC(=C(C=C54)OC)O)OCO3
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
