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
-3.3704 -2.3244 0.2946 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1705 -2.5858 -0.2702 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5387 -1.5437 1.7583 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0526 1.4842 -1.2577 N 0 0 2 0 0 0 0 0 0 0 0 0
2.0311 1.8007 0.8066 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6491 -0.7578 -0.2443 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9391 -0.0093 -1.4412 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2878 0.3053 0.7074 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4027 1.8658 0.0402 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2034 1.2792 1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5532 -0.3792 -1.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4852 1.8749 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2158 1.1794 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0010 1.3474 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4577 0.3046 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7285 -1.7127 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7309 -1.6566 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8277 0.1042 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5242 1.3292 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1624 1.0538 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8222 -0.7889 -0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2527 0.6446 1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4461 1.1474 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1094 -0.7047 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7263 -3.5064 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4143 0.2489 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4672 -0.2561 -2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7672 -0.1584 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3694 2.9602 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5510 0.8068 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6976 2.1050 1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8061 0.0412 -2.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7595 -1.4406 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9433 1.6256 -2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5576 2.9629 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3056 -2.4941 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4807 -1.1816 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9761 2.5577 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1056 1.9961 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0557 -2.9138 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5992 -1.5384 -1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2957 1.2905 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8338 -0.3231 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2825 0.4494 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6859 1.8899 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8794 -1.3923 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1894 -4.1099 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5558 -2.9688 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1294 -4.1685 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4210 0.2962 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 40 1 0 0 0 0
2 17 1 0 0 0 0
2 25 1 0 0 0 0
3 17 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 10 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
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 19 2 0 0 0 0
14 15 2 0 0 0 0
15 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
20 23 2 0 0 0 0
21 24 1 0 0 0 0
21 41 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 26 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 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,12S,13S,14S,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
4.2 InChl
InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17-,18-,21-/m0/s1
4.3 InChlKey
RCEFXZXHYFOPIE-GJZACXSBSA-N
4.4 Canonical SMILES
CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC
4.5 lsomeric SMILES
C/C=C\1/CN2[C@H]3C[C@@H]1[C@]([C@@H]2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC
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
