3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 58 0 1 0 0 0 0 0999 V2000
0.8613 -0.4419 2.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9004 2.6290 1.1642 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8222 2.5346 -0.8767 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0080 -2.4996 -0.5583 N 0 0 2 0 0 0 0 0 0 0 0 0
2.0871 -1.5727 0.3219 N 0 0 1 0 0 0 0 0 0 0 0 0
0.3612 0.0241 -0.2561 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7578 -1.1114 0.7291 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6904 0.6905 0.6653 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4070 -2.1598 0.7738 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9522 -0.2366 0.9939 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5047 -1.5509 1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0977 -0.4728 -1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1244 0.7998 1.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7520 0.6004 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2366 -1.9915 -1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7546 -0.7008 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4327 -2.1059 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7030 -0.4032 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1275 2.0474 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8353 -2.5671 1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1278 1.8492 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0527 -0.1522 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7144 0.0479 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4885 2.1002 -1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4415 1.1079 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5556 -0.4021 -1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3886 3.9375 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0592 -3.0883 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6277 0.2850 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1377 -1.3714 2.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3403 -2.2472 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6107 -0.1919 -2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0252 0.0198 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8419 1.6286 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4871 0.9093 2.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6977 -2.2902 -2.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7489 -2.4713 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0394 -2.8232 -0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7340 -2.2584 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2024 -3.4237 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2315 -2.1542 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6687 -2.9509 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4238 2.6258 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8075 -0.9017 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9127 1.0437 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8160 3.0692 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4964 1.3230 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5393 0.0754 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7390 -1.4798 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1033 -0.0983 -2.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0250 3.9012 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5528 4.6276 0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9864 4.2880 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 19 1 0 0 0 0
2 27 1 0 0 0 0
3 19 2 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 21 2 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 23 2 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 22 2 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
22 44 1 0 0 0 0
23 26 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
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (14Z)-14-ethylidene-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3,5,7-triene-16-carboxylate
4.2 InChl
InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-21-15-7-5-6-8-17(15)23(2)22(21)18(24)11-16(14)20(21,13-27-22)19(25)26-3/h4-8,16,18H,9-13H2,1-3H3/b14-4+
4.3 InChlKey
HAGBWVNSVWLTKY-LNKIKWGQSA-N
4.4 Canonical SMILES
CC=C1CN2CCC34C5=CC=CC=C5N(C36C2CC1C4(CO6)C(=O)OC)C
4.5 lsomeric SMILES
C/C=C/1\CN2CCC34C5=CC=CC=C5N(C36C2CC1C4(CO6)C(=O)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
