3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 59 0 1 0 0 0 0 0999 V2000
-1.4253 1.4464 1.2872 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0637 -1.7041 -1.1220 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1147 1.2191 -0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1018 -2.0415 0.9510 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4794 2.5994 0.7508 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.0111 0.3650 -0.8025 N 0 0 1 0 0 0 0 0 0 0 0 0
0.0160 -0.2245 0.4324 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9517 0.9373 0.0091 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1767 2.1480 -0.5137 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1448 -0.4627 -0.6022 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1070 1.7310 1.7861 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4447 0.2940 1.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8585 0.8232 -1.0860 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7979 1.7880 -1.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9868 -1.3531 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 2.6751 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6449 1.5486 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1090 -0.9625 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1398 -1.4927 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1655 1.1112 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8865 -2.6176 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1395 -1.8654 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9259 1.2528 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9307 -3.5161 0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0462 -3.1446 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6844 0.1591 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0764 -2.6674 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2640 1.9539 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8548 2.9430 -0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6802 -0.9118 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1516 2.2022 2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5165 0.2561 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0561 -0.2723 2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5065 0.5909 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2732 2.6956 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2578 1.3277 -2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3260 2.7970 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1933 3.6053 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8666 2.1133 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6267 0.6131 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0423 -2.9171 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0143 -1.6005 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4510 1.8103 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8822 -4.5130 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8494 -3.8595 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7818 -0.6783 0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7161 0.5276 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4138 -0.0389 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9893 -2.4139 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7372 -3.6442 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3009 -2.7451 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9533 2.0018 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7678 1.4540 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9870 2.9739 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 19 1 0 0 0 0
2 27 1 0 0 0 0
3 20 1 0 0 0 0
3 28 1 0 0 0 0
4 19 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 21 2 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 23 2 0 0 0 0
18 22 2 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 24 1 0 0 0 0
21 41 1 0 0 0 0
22 25 1 0 0 0 0
22 42 1 0 0 0 0
23 26 1 0 0 0 0
23 43 1 0 0 0 0
24 25 2 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,9R,11S,14E,15R,17S,19R)-14-ethylidene-2-(methoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
4.2 InChl
InChI=1S/C22H26N2O4/c1-4-13-11-23-17-9-14(13)19(20(25)27-3)21-10-18(23)28-22(17,21)24(12-26-2)16-8-6-5-7-15(16)21/h4-8,14,17-19H,9-12H2,1-3H3/b13-4-/t14-,17-,18-,19-,21-,22-/m0/s1
4.3 InChlKey
FGSDKFHHOWCXOD-XALDAAHSSA-N
4.4 Canonical SMILES
CC=C1CN2C3CC1C(C45C3(N(C6=CC=CC=C64)COC)OC2C5)C(=O)OC
4.5 lsomeric SMILES
C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@]45[C@@]3(N(C6=CC=CC=C64)COC)O[C@H]2C5)C(=O)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
