3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 56 0 1 0 0 0 0 0999 V2000
0.8163 0.6987 1.5456 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0407 0.8504 -2.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2950 1.4660 -0.8865 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7806 2.3701 1.1762 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2936 -2.5431 -1.0957 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.2657 2.1426 -0.6489 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7796 -0.2415 -0.8323 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4564 -1.5368 -0.0299 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8238 -1.5545 0.8589 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3816 0.8484 -0.8620 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4353 0.6015 0.2432 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9611 -0.8273 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2203 -0.7730 -2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7055 -0.6313 2.0824 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9183 0.5739 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3572 -2.2811 -2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2049 -2.9722 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2829 -3.9010 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5501 1.9192 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5671 1.5878 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6823 -4.0371 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5357 -0.7549 2.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1892 0.1642 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4466 2.8801 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0899 1.1239 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7211 2.4744 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4123 2.3526 -1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3229 -1.8263 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9082 -0.9446 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1397 -1.1663 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4632 -0.5963 -2.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1556 -0.3363 -2.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5756 -0.7693 2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2069 -2.8109 -2.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3467 -2.5374 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2330 3.0106 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9215 -3.1304 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0209 -4.5946 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2786 -4.2068 -0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9634 -5.0378 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4865 1.7098 -2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4392 -0.4363 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4478 -0.0938 3.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6729 -1.7786 3.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4896 -0.8761 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1706 3.9291 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0880 0.8243 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4359 3.2120 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9061 2.1537 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1257 2.1706 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0724 3.3925 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 41 1 0 0 0 0
3 20 1 0 0 0 0
3 27 1 0 0 0 0
4 20 2 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 22 1 0 0 0 0
14 33 1 0 0 0 0
15 19 1 0 0 0 0
15 23 2 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 24 2 0 0 0 0
21 40 1 0 0 0 0
22 42 1 0 0 0 0
22 43 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 26 1 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,9S,10S,12S,20S)-9-hydroxy-12-methyl-11-oxa-8,17-diazahexacyclo[11.6.1.110,13.01,9.02,7.017,20]henicosa-2,4,6,14-tetraene-10-carboxylate
4.2 InChl
InChI=1S/C21H24N2O4/c1-13-18-8-5-10-23-11-9-19(16(18)23)14-6-3-4-7-15(14)22-21(19,25)20(12-18,27-13)17(24)26-2/h3-8,13,16,22,25H,9-12H2,1-2H3/t13-,16-,18?,19+,20+,21-/m0/s1
4.3 InChlKey
YOQNZWXFGROKGY-FOSYVSQFSA-N
4.4 Canonical SMILES
C[C@H]1C23C[C@](O1)([C@]4([C@@]5([C@H]2N(CC5)CC=C3)C6=CC=CC=C6N4)O)C(=O)OC
4.5 lsomeric SMILES
-
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
