3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
-0.4721 1.7790 -1.8993 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4361 2.5835 0.4494 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4786 -2.0038 0.0461 N 0 0 2 0 0 0 0 0 0 0 0 0
2.1504 1.2529 0.1532 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9986 -0.1162 -1.3418 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6533 0.9220 -0.4330 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3488 -1.1400 -0.3536 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5122 1.6697 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1989 1.7722 -0.5014 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1272 0.6100 -2.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0171 -1.6454 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6799 0.2124 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3557 -1.1965 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9262 0.7744 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0740 -0.6110 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4430 -0.9315 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0702 -3.2349 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8685 0.7775 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0829 0.2500 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1938 -2.1274 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9475 0.1126 1.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4349 0.3040 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5468 -2.0921 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1567 -0.8920 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2493 2.9708 1.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7575 -0.6486 -1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1731 1.6547 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0833 -0.6754 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3194 1.2688 1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8827 2.6900 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1863 2.7767 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7780 0.9576 -3.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3964 -0.0416 -2.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0499 -1.8886 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2720 -2.5673 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8814 -1.0924 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2720 -1.7811 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5309 -3.8897 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9475 -3.8017 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4360 -3.0443 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0950 1.7626 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7346 -3.0730 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5970 -0.4704 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5650 0.8790 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5711 -0.5252 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9131 1.2377 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1256 -3.0119 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2085 -0.8840 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2130 2.8061 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4747 4.0367 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 2.4151 2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 4 1 0 0 0 0
2 25 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
4 14 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 14 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 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 18 2 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,12S,15Z,16S)-15-ethylidene-3-methoxy-13-methyl-19-oxa-3,13-diazapentacyclo[14.3.1.02,10.04,9.012,17]icosa-2(10),4,6,8-tetraene
4.2 InChl
InChI=1S/C21H26N2O2/c1-4-13-11-22(2)19-9-16-14-7-5-6-8-18(14)23(24-3)21(16)20-10-15(13)17(19)12-25-20/h4-8,15,17,19-20H,9-12H2,1-3H3/b13-4+/t15-,17?,19+,20+/m1/s1
4.3 InChlKey
WZEYGSAJRPIRJA-WNVLZHRLSA-N
4.4 Canonical SMILES
CC=C1CN(C2CC3=C(C4CC1C2CO4)N(C5=CC=CC=C35)OC)C
4.5 lsomeric SMILES
C/C=C/1\CN([C@H]2CC3=C([C@@H]4C[C@H]1C2CO4)N(C5=CC=CC=C35)OC)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
