3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
0.3202 1.0931 0.9368 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8936 0.4166 2.5931 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5587 1.7370 0.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9107 0.7668 -0.8793 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2004 2.5021 -0.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7744 0.2212 -0.5414 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4805 -2.4478 -0.2763 N 0 0 2 0 0 0 0 0 0 0 0 0
0.5565 -0.9742 -0.3949 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2234 -0.2170 0.7235 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0041 -0.5104 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7066 -0.0985 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8539 -3.0026 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5376 0.4694 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9469 -2.6364 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5110 -1.2529 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6839 1.0895 1.3577 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1131 -3.0135 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8104 -1.0547 -1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8659 0.8263 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3043 1.1565 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8779 -1.1231 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6420 0.2745 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1413 -0.6645 -1.7489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6609 1.2686 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4486 0.1290 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8511 1.6918 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1849 2.9987 -1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6766 0.3544 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1010 -0.6946 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1649 -0.7292 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7643 -4.0969 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1746 -2.7279 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6076 -2.7375 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7524 -3.3749 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9610 2.1389 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3968 -1.7957 -2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1628 -2.7126 0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1226 -4.1080 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6156 -2.7386 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7178 2.0704 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5044 -2.0094 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7535 -1.0911 -2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2374 -0.4761 2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5991 1.3984 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0964 2.6944 -0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1561 3.0974 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6531 3.9868 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7541 2.3393 -2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6149 -0.5203 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6926 0.4221 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4617 1.2653 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 43 1 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 24 1 0 0 0 0
5 27 1 0 0 0 0
6 25 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 13 2 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
11 20 2 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 21 2 0 0 0 0
16 35 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 23 2 0 0 0 0
18 36 1 0 0 0 0
19 22 2 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,11R,13S)-16,17-dimethoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaen-11-ol
4.2 InChl
InChI=1S/C21H23NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)19-18(22)12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19,21,23H,6-7,10H2,1-3H3/t18-,19+,21-/m1/s1
4.3 InChlKey
XYWRZQQANNOTTD-SVFBPWRDSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C=C2[C@H]3[C@H]1C4=C([C@@H](O3)O)C5=C(C=C4)OCO5)OC)OC
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
