3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 1 0 0 0 0 0999 V2000
1.2246 0.1904 -2.2729 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4157 -2.3330 -0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8951 -0.1104 0.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3406 0.9581 -0.3108 N 0 0 1 0 0 0 0 0 0 0 0 0
0.0527 -0.2096 -0.1532 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4422 -0.0856 -0.8744 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3523 -0.4560 1.3661 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7974 0.9948 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1662 0.7439 1.9567 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8375 -1.3488 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2890 -1.3817 -0.7706 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8229 0.7300 -1.5116 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1690 -0.7246 -1.2734 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4615 0.9871 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7172 -0.8696 -1.0917 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8810 2.2413 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6640 0.6562 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2366 -1.7051 1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3848 2.0504 2.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8320 1.8475 -1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0911 -2.1099 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9126 -0.7069 2.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0214 2.9088 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0081 2.9790 -0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8594 -1.5298 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2591 -0.9881 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4304 -2.7285 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4946 0.4324 2.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9827 -2.1943 -0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3454 -1.7807 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0129 -2.0905 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3557 0.8404 -2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5005 -1.1790 -2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8892 1.9566 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1980 0.2505 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8991 -1.0513 -2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 1.0505 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7304 1.1501 -1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1891 -2.2742 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0117 2.6831 2.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5036 1.8375 2.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7061 1.6704 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2392 2.1776 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6716 -3.0122 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6718 0.0664 2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6704 -0.7257 3.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3802 -1.6706 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8643 3.3199 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5610 3.7772 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6159 3.5403 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6193 3.6686 -1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9583 -0.6274 -2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7930 -1.3528 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8221 -1.1319 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8691 -2.6108 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4089 -2.3695 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1977 -2.3476 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4505 -3.8209 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 52 1 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
3 26 2 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 16 2 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 32 1 0 0 0 0
13 26 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
15 36 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 21 2 0 0 0 0
18 39 1 0 0 0 0
19 23 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 24 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
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,3R,4R,10S,14S,15R,18S,19R)-19-hydroxy-14,18-dimethyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icosa-7(20),16-diene-3-carboxylate
4.2 InChl
InChI=1S/C23H31NO3/c1-13-11-24-12-15-6-4-14-5-7-16-17(20(25)27-3)10-22(19(14)16)21(15,2)9-8-18(13)23(22,24)26/h8-9,13,15-18,26H,4-7,10-12H2,1-3H3/t13-,15-,16-,17-,18-,21+,22-,23-/m1/s1
4.3 InChlKey
LRXSXOUROHJARD-ANPMZTDTSA-N
4.4 Canonical SMILES
C[C@@H]1CN2C[C@H]3CCC4=C5[C@H](CC4)[C@@H](C[C@]56[C@]3(C=C[C@H]1[C@@]62O)C)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
