3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-2.4520 -1.3120 3.1221 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4460 1.6627 -0.6613 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4787 1.0920 1.8199 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0666 -2.3353 -0.7027 N 0 0 1 0 0 0 0 0 0 0 0 0
1.6441 -0.0802 -1.9295 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0451 -1.8591 0.7075 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1359 -0.7462 0.8227 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5939 -1.2700 -1.6224 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9389 0.3996 -0.2042 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6617 -0.1590 -1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3838 -1.4506 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7205 -0.7262 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1761 -0.7732 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2654 -0.2116 2.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1154 1.3301 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3630 -3.6018 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4385 -0.1232 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7081 0.3034 -1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4164 0.6823 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9613 2.6316 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3848 0.1445 1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8798 0.9888 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5603 0.8288 0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7148 3.3410 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8018 1.2436 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3785 -2.6887 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0749 -1.2725 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5080 -1.6623 -2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0417 0.9420 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3515 0.6612 -2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5634 -0.5916 -2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9248 -2.3634 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3436 -0.8265 2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1404 0.4387 2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3865 0.3577 2.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7878 -4.3733 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7111 -3.5407 -0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4940 -3.9584 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5626 0.1014 -2.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3823 0.2555 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7192 -0.0856 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8339 3.2810 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1978 -0.1785 2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5360 -0.9573 4.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0704 1.3117 -2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8525 4.4216 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8544 3.0684 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4947 3.1422 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7202 1.7745 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2700 1.2109 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1542 0.7364 2.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 44 1 0 0 0 0
2 19 1 0 0 0 0
2 50 1 0 0 0 0
3 23 1 0 0 0 0
3 51 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 16 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
5 39 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 14 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 10 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 2 0 0 0 0
13 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 20 2 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,12S,13S,14R)-14-[(E)-1-hydroxybut-2-en-2-yl]-13-(hydroxymethyl)-16-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-7-ol
4.2 InChl
InChI=1S/C20H26N2O3/c1-3-11(9-23)13-7-19-20-15(8-18(22(19)2)16(13)10-24)14-6-12(25)4-5-17(14)21-20/h3-6,13,16,18-19,21,23-25H,7-10H2,1-2H3/b11-3-/t13-,16-,18-,19-/m0/s1
4.3 InChlKey
MVGDPTFDPKCFEM-BKRWUIHZSA-N
4.4 Canonical SMILES
CC=C(CO)C1CC2C3=C(CC(C1CO)N2C)C4=C(N3)C=CC(=C4)O
4.5 lsomeric SMILES
C/C=C(/CO)\[C@@H]1C[C@H]2C3=C(C[C@@H]([C@H]1CO)N2C)C4=C(N3)C=CC(=C4)O
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
