3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
1.6317 -0.4322 -2.4912 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4386 2.4197 1.5479 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0847 1.4652 -1.0108 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3258 -0.7785 0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1025 -1.6141 -0.0933 N 0 0 1 0 0 0 0 0 0 0 0 0
1.8606 0.3772 -1.3155 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4151 -0.2917 0.0146 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9408 -0.4390 -1.9186 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2636 -1.5462 -0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9719 0.5725 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0149 1.8396 -1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1244 -0.4737 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3929 -2.3494 1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7468 2.0928 1.0899 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9529 2.6368 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7759 -1.6061 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1708 -2.5590 2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0943 -2.8276 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9569 0.5380 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1904 -1.6807 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3508 0.4501 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9704 -0.6638 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3732 3.7571 2.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4772 2.5157 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9256 -1.4027 -1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7631 -0.0112 -2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4041 -2.4896 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1821 -1.3022 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0615 0.4302 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5630 0.2332 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1669 2.2951 -2.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1922 -1.8793 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7669 -3.3429 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4858 2.5569 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0631 3.7090 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0156 -1.7164 2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3728 -3.4268 2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7943 -3.3189 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0978 -3.5483 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5315 1.4335 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6928 -2.5576 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0649 3.9098 2.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6424 3.9348 2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5739 4.4775 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0590 3.2436 -0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5967 3.0180 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1024 2.1262 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0090 -1.4126 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5758 -2.4352 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7015 -0.8404 -1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 14 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 25 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 2 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 19 2 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,13R,15S,18S)-4,5,18-trimethoxy-14-oxa-11-azapentacyclo[9.8.0.01,15.02,7.013,15]nonadeca-2,4,6,16-tetraene
4.2 InChl
InChI=1S/C20H25NO4/c1-22-14-6-7-20-18(25-20)12-21-8-4-5-13-9-16(23-2)17(24-3)10-15(13)19(20,21)11-14/h6-7,9-10,14,18H,4-5,8,11-12H2,1-3H3/t14-,18-,19-,20-/m1/s1
4.3 InChlKey
JCKPCZAYDZJZIL-LMFCIFFHSA-N
4.4 Canonical SMILES
COC1CC23C4=CC(=C(C=C4CCCN2CC5C3(O5)C=C1)OC)OC
4.5 lsomeric SMILES
CO[C@H]1C[C@]23C4=CC(=C(C=C4CCCN2C[C@@H]5[C@]3(O5)C=C1)OC)OC
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
