3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-3.1842 0.1140 -2.8532 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4801 3.1729 -0.2440 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8655 -1.8881 -0.2662 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0256 -2.2162 0.3869 N 0 0 2 0 0 0 0 0 0 0 0 0
2.0112 1.9442 0.3463 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7978 -0.2041 -0.9338 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0628 -1.1649 0.0394 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6451 0.6819 -0.0233 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3685 -1.3368 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6080 -0.2332 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0720 -1.5812 1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7076 1.5023 0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5891 -0.8915 -2.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1982 -0.0838 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8247 1.2525 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4337 2.0316 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4180 -3.3517 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6403 -0.1415 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8982 0.1003 0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1079 1.1340 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5878 -1.1749 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4871 1.3864 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4681 1.4392 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9525 -0.8908 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3845 0.3995 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0950 0.4376 -1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8685 -0.7148 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1776 1.3951 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4225 -1.5428 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8321 -2.1848 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6658 -1.4075 2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9013 -2.2921 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4304 0.9846 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2681 2.3791 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3853 -1.5476 -1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9153 -1.4814 -2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7248 -3.8768 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1840 -4.0818 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8766 -3.0524 1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5708 -0.5879 1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0570 2.9346 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6646 -0.3311 -3.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2562 -2.1838 -0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8005 2.2332 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3525 1.6321 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8386 1.2965 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8032 2.4467 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4473 0.6094 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3954 -2.7166 -0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 42 1 0 0 0 0
2 16 2 0 0 0 0
3 24 1 0 0 0 0
3 49 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
5 15 1 0 0 0 0
5 20 1 0 0 0 0
5 41 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 19 2 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 16 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 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,14S,15E)-15-ethylidene-6-hydroxy-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7-tetraen-12-one
4.2 InChl
InChI=1S/C20H24N2O3/c1-3-11-9-22(2)18-7-15-14-6-12(24)4-5-17(14)21-20(15)19(25)8-13(11)16(18)10-23/h3-6,13,16,18,21,23-24H,7-10H2,1-2H3/b11-3-/t13-,16?,18+/m1/s1
4.3 InChlKey
MOAWWDRCFPJTIT-UVTBBOSTSA-N
4.4 Canonical SMILES
CC=C1CN(C2CC3=C(C(=O)CC1C2CO)NC4=C3C=C(C=C4)O)C
4.5 lsomeric SMILES
C/C=C\1/CN([C@H]2CC3=C(C(=O)C[C@H]1C2CO)NC4=C3C=C(C=C4)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
