3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 60 0 1 0 0 0 0 0999 V2000
0.8546 0.0947 2.3229 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7117 2.6510 -1.0735 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5154 0.3895 -1.2812 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8753 -0.5704 -1.1902 N 0 0 2 0 0 0 0 0 0 0 0 0
0.4669 -0.0926 -1.2869 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1497 0.3786 0.1084 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9033 0.5155 -1.5012 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8200 -1.6039 -1.4557 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2237 -0.4802 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9050 1.7719 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2169 1.3448 0.7958 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1512 1.7706 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2953 0.3161 1.3883 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1441 -1.7535 -0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9640 0.5444 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3731 1.5449 0.5112 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2156 -2.6906 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4706 0.4625 1.0258 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4442 0.2855 -2.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4750 -1.7885 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9603 -0.1785 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6467 -2.9016 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4505 -0.6696 1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7727 -2.0461 1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6017 1.2733 1.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 1.4321 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0449 0.7739 -2.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0549 -1.7562 -2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8447 2.3017 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4592 2.4550 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2289 2.2343 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3752 2.5196 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0884 2.2585 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9507 0.5958 2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0077 -1.7815 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6662 -2.6685 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7457 2.3872 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2053 -3.6429 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1009 -2.5154 -1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2356 -0.3477 1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5557 1.3641 -2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0262 -0.0739 -3.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4301 -0.1715 -2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6149 0.5180 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5971 -1.0442 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2105 -3.0713 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2374 -3.8261 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1746 -0.6147 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0239 -0.5117 2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3935 -2.7809 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5847 -2.3959 2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8930 2.1184 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2924 1.6692 2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4858 0.6470 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2859 2.5983 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 26 1 0 0 0 0
2 55 1 0 0 0 0
3 26 2 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
4 21 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 19 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 20 2 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 18 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 16 1 0 0 0 0
13 23 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
16 26 1 0 0 0 0
16 37 1 0 0 0 0
17 22 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
18 25 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 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 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3R,5R,6S,10S,16R,17R)-2,6-dimethyl-20-oxo-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-17-carboxylic acid
4.2 InChl
InChI=1S/C22H29NO3/c1-11-9-23-10-13-5-3-12-4-6-14-16(20(25)26)8-22(18(12)14)19(24)15(11)7-17(23)21(13,22)2/h11,13-17H,3-10H2,1-2H3,(H,25,26)/t11-,13-,14-,15-,16-,17-,21-,22+/m1/s1
4.3 InChlKey
JOODVMXQKVRURX-ROEHNZSPSA-N
4.4 Canonical SMILES
CC1CN2CC3CCC4=C5C(CC4)C(CC56C3(C2CC1C6=O)C)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CN2C[C@H]3CCC4=C5[C@H](CC4)[C@@H](C[C@]56[C@]3([C@H]2C[C@H]1C6=O)C)C(=O)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
