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
-4.8172 -0.9099 0.5986 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3494 2.7737 -0.7877 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7325 3.0827 1.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0609 -1.9201 -0.1178 N 0 0 1 0 0 0 0 0 0 0 0 0
2.2069 1.0455 -0.3565 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4514 -1.4077 0.1409 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2169 0.0368 -0.3672 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2222 -0.5510 -0.6290 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7764 0.4524 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4163 -2.3607 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9238 -1.7831 -0.1257 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6472 -0.2002 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9616 -2.8935 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6397 -1.1127 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3452 -2.5697 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3058 0.9213 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8497 -0.3913 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2738 -3.2037 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4667 0.4161 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5506 0.9597 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1735 2.3779 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1740 -0.7504 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5160 1.9683 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1481 0.2491 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8220 1.5869 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1187 4.1838 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3043 -1.4130 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3130 0.0434 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1120 -0.5444 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6483 0.5134 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5399 1.4443 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5740 -3.3673 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5405 -2.4164 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1543 -1.6821 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0290 -2.9021 -1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6871 -3.9077 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1182 -3.1507 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3542 -2.8650 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7182 1.9049 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0256 -3.3637 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3510 -3.3782 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7537 -3.9529 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2772 0.9988 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4435 -1.7893 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2641 3.0104 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1707 -0.0230 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5946 2.3470 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0600 4.7112 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4453 4.3671 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6426 4.5454 0.0428 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,15R,16R,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+/m1/s1
4.3 InChlKey
GRTOGORTSDXSFK-XIEZEKGWSA-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
