3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
-3.8058 -1.3770 1.5641 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4263 2.4020 -1.1138 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0802 2.7667 1.0767 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0054 -1.8024 -0.6863 N 0 0 1 0 0 0 0 0 0 0 0 0
2.0807 1.2770 -0.1970 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4522 -1.5267 -0.5080 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2802 0.0123 -0.5322 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2164 -0.3398 -0.8795 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8603 0.4352 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2868 -2.2048 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6523 -1.9970 0.9574 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6040 0.0208 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1141 -2.5969 -1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6422 -0.8734 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4404 -2.3322 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3099 0.6443 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -0.1369 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8736 -3.5027 1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9829 -0.0491 1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4141 1.2090 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6565 2.0553 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1248 -0.4777 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3056 2.2301 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0251 0.5343 0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6198 1.8666 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7192 3.7630 -1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3763 -1.7636 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4305 0.3181 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1366 -0.0953 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7220 0.2922 0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7401 1.5123 -0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4057 -3.2923 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3343 -1.9468 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7824 -1.7352 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2349 -2.3666 -2.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8953 -3.6690 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2746 -2.7545 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 -2.8344 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5436 2.1312 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9818 -4.0712 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1364 -3.7688 2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7093 -3.8259 0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7731 0.3545 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4556 -1.5120 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9921 3.2682 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0527 0.2763 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3362 2.6366 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4944 3.9097 -2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0929 4.4394 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7798 3.9739 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 21 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
5 39 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 30 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 18 1 0 0 0 0
11 34 1 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 20 1 0 0 0 0
17 22 2 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 23 2 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
4.2 InChl
InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1
4.3 InChlKey
GRTOGORTSDXSFK-DLLGKBFGSA-N
4.4 Canonical SMILES
CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45
4.5 lsomeric SMILES
C[C@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45
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
