3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
0.4349 3.1493 -0.1555 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3074 -3.6137 0.3140 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9663 2.1647 0.7441 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3294 1.8188 -1.5161 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4439 -0.7048 0.8371 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3408 0.0566 -0.4223 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.6239 -0.9848 0.9210 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7354 0.0893 0.9284 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4773 -2.0844 0.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1660 -1.3239 -0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3790 1.4438 1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7477 2.3640 0.4897 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3081 -0.5619 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6118 2.4353 -0.7930 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8112 1.0306 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8808 -3.4376 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 -1.4309 2.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2816 0.7977 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3061 2.0155 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6465 -1.4071 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6486 -3.3958 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6809 0.5973 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9592 3.1267 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8713 -0.7128 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5093 -2.8720 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0865 -1.4443 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7483 1.5832 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9873 -1.8606 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9929 3.1618 0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5311 -0.2752 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2860 -2.3614 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5692 -1.3636 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1441 -1.7625 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7363 1.3441 2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2989 1.9146 1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7430 3.3602 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0830 3.0413 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4998 1.0905 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8533 0.6973 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6526 -4.0198 -0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6513 -3.9924 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1979 -1.6624 2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7485 -0.6542 2.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6674 -2.3319 2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7903 -2.7935 -1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3908 -4.4058 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8096 4.1211 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4974 3.2559 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6087 2.5572 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6605 -0.7958 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8134 -2.3198 -1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1560 3.9202 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8608 -2.3976 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4726 -2.5049 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0238 -1.0115 1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0638 3.5457 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7371 3.9883 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9552 2.7218 0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 52 1 0 0 0 0
2 25 2 0 0 0 0
3 27 1 0 0 0 0
3 29 1 0 0 0 0
4 27 2 0 0 0 0
5 28 1 0 0 0 0
5 55 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 36 1 0 0 0 0
13 18 1 0 0 0 0
13 20 2 0 0 0 0
14 15 1 0 0 0 0
14 23 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 21 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 2 0 0 0 0
18 22 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
21 25 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 27 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,2S,6S,15S,16R)-18-hydroxy-11-(2-hydroxyethyl)-2,15-dimethyl-9-oxo-4-azapentacyclo[11.4.1.04,16.06,15.010,14]octadeca-10(14),11,13(18)-triene-12-carboxylate
4.2 InChl
InChI=1S/C23H29NO5/c1-11-9-24-10-12-4-5-15(26)17-13(6-7-25)18(22(28)29-3)19-20(17)23(12,2)16(24)8-14(11)21(19)27/h11-12,14,16,25,27H,4-10H2,1-3H3/t11-,12-,14-,16-,23-/m1/s1
4.3 InChlKey
VNGVJVLIJHNWFZ-UHCAAFETSA-N
4.4 Canonical SMILES
CC1CN2CC3CCC(=O)C4=C5C3(C2CC1C(=C5C(=C4CCO)C(=O)OC)O)C
4.5 lsomeric SMILES
C[C@@H]1CN2C[C@H]3CCC(=O)C4=C5[C@]3([C@H]2C[C@H]1C(=C5C(=C4CCO)C(=O)OC)O)C
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
