3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 53 0 1 0 0 0 0 0999 V2000
0.8318 -2.2818 -0.2304 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6113 0.1857 1.9793 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8126 -3.4600 0.8853 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4971 1.4687 -0.9884 N 0 0 2 0 0 0 0 0 0 0 0 0
1.5124 2.1783 0.8272 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1432 -0.9122 -0.2892 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0203 0.1270 -1.4591 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0316 0.1456 -0.3561 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1714 -0.3529 0.7398 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2995 -1.0541 0.2646 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9082 1.7617 0.3613 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4807 0.2037 -1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5627 0.8823 1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3898 0.1231 -0.0911 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5656 1.4452 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9841 1.4243 -0.8318 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4969 0.2991 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6972 1.5607 -2.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7108 1.4947 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6026 0.3452 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5542 -0.4930 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9915 1.9090 0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1730 -3.4116 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8482 -0.0812 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0653 1.1085 0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8391 -4.6162 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5440 -1.8325 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5558 -0.1938 -2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4417 -1.1199 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3594 -1.0692 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0268 2.8235 0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8075 -0.6529 -2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7476 1.1169 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8446 0.5784 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3420 1.4510 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6691 -0.6656 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2940 2.3050 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3666 2.4650 -2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5185 0.7052 -2.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7796 1.6418 -2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5183 0.6518 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3920 -1.4099 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1633 2.8319 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6984 -0.6862 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0807 1.4107 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8734 -4.6762 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8021 -4.5602 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3103 -5.5181 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 23 1 0 0 0 0
2 20 2 0 0 0 0
3 23 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 15 2 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 31 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 16 1 0 0 0 0
14 20 1 0 0 0 0
14 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 22 2 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
22 25 1 0 0 0 0
22 43 1 0 0 0 0
23 26 1 0 0 0 0
24 25 2 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,10S,13R,14S,16S,18R)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
4.2 InChl
InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12?,13-,16-,17-,18?,20+,21+/m0/s1
4.3 InChlKey
GDXJMOGWONJRHL-HWUILILVSA-N
4.4 Canonical SMILES
CC1C(C2CC3N1C4C2C(C5(C4)C3=NC6=CC=CC=C56)OC(=O)C)C=O
4.5 lsomeric SMILES
C[C@H]1[C@@H](C2C[C@@H]3N1[C@@H]4C2[C@H]([C@@]5(C4)C3=NC6=CC=CC=C56)OC(=O)C)C=O
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
