3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
2.5891 0.4273 -0.4415 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9002 2.5392 -0.7402 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2898 2.7075 1.8148 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 1.8766 0.9828 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0970 2.6787 -0.5386 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4538 -2.2354 -0.8027 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.6176 0.9988 -1.5460 N 0 0 3 0 0 0 0 0 0 0 0 0
-0.5405 -1.0169 -0.7958 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4807 -1.6727 0.1508 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1957 -0.7543 1.1796 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2836 0.4877 -1.1903 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3969 1.3514 -0.0961 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4830 -1.9219 -2.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5802 0.6204 0.5628 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9795 -0.9317 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6631 -2.8980 -1.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2864 -0.5947 2.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4740 -1.4299 1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5548 0.2342 -0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4088 -3.1273 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0050 -2.5117 1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4813 1.9937 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7310 -1.8392 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8714 2.2420 -2.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0020 -1.9367 3.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9027 0.4955 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0828 -1.5655 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6654 -0.4083 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0363 1.5645 -1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4580 1.2524 -2.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4210 3.3745 2.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0117 -2.5335 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3471 0.5313 -2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2895 -1.3365 -2.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4095 -2.4823 -2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0526 1.2283 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2620 -3.8592 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2398 -3.0714 -2.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6763 -0.1470 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7616 0.0595 3.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9724 -1.0090 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2196 -3.3528 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9444 -4.0797 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9013 -2.9633 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3013 -2.7586 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1579 3.0435 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0210 2.5254 -2.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0690 3.0509 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7377 2.1505 -2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7047 -2.5513 2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8854 -2.5328 3.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4945 -1.7611 4.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3689 1.3892 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6938 -2.2620 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7216 -0.2135 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6130 0.8521 -3.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2847 0.5377 -2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7974 2.1703 -2.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1217 4.1016 2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3064 3.9053 3.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9477 2.6451 3.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 29 1 0 0 0 0
2 12 1 0 0 0 0
2 46 1 0 0 0 0
3 22 1 0 0 0 0
3 31 1 0 0 0 0
4 22 2 0 0 0 0
5 29 2 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 23 2 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 25 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 21 2 0 0 0 0
18 41 1 0 0 0 0
19 26 2 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
23 27 1 0 0 0 0
23 45 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 28 1 0 0 0 0
26 53 1 0 0 0 0
27 28 2 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
29 30 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
4.2 InChl
InChI=1S/C24H30N2O5/c1-5-22-11-8-13-26-14-12-23(18(22)26)16-9-6-7-10-17(16)25(3)19(23)24(29,21(28)30-4)20(22)31-15(2)27/h6-11,18-20,29H,5,12-14H2,1-4H3/t18-,19+,20+,22+,23+,24-/m0/s1
4.3 InChlKey
SASWULSUPROHRT-MCIGMTSASA-N
4.4 Canonical SMILES
CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=CC=CC=C45)C
4.5 lsomeric SMILES
CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=CC=CC=C45)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
