3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
2.3525 1.8790 -0.1117 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3018 -2.6395 2.2637 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4839 2.4725 1.8091 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5917 -0.9211 1.9216 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0194 2.3114 -1.2073 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.1777 -0.8976 0.7214 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8927 1.4127 1.1115 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8451 0.8176 -0.8842 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6337 1.7276 0.1486 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1061 1.7683 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6809 -0.4017 -0.6283 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1190 1.5865 -1.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1209 -0.1147 1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3164 2.7125 0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5392 -1.5148 -1.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1425 2.5542 -2.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5393 3.0446 0.0017 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1195 3.5214 -1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1681 -2.8251 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6347 -2.1260 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6441 -2.7869 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2940 1.7139 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0665 0.4382 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1693 -0.8024 0.6210 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9706 -2.0435 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7001 -2.8938 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4946 -4.1355 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6421 -3.8577 -1.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8334 2.0153 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9401 0.1952 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0799 0.7919 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0409 1.5740 0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1400 2.8283 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7417 -0.1454 -0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7071 0.9091 -2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7679 2.3124 -2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1834 -0.6784 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4369 -0.1582 2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2231 3.6402 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6339 2.2737 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4787 -1.7046 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9915 -1.2093 -2.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1776 3.0018 -3.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6485 1.6106 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1061 3.8596 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0038 3.6275 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6504 4.5102 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4306 -3.6294 -1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0125 -3.0927 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8317 -3.8073 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5890 -2.2367 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8377 0.3677 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5828 0.5477 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3429 -0.6979 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8035 -2.2576 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3130 -0.9835 2.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8731 -2.6831 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8937 -4.5489 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8305 -4.8988 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2743 -3.4689 -2.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1967 -4.7797 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3430 -3.1274 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 22 1 0 0 0 0
2 20 2 0 0 0 0
3 22 2 0 0 0 0
4 24 1 0 0 0 0
4 56 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
25 26 2 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 57 1 0 0 0 0
27 28 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,4S,9R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] (E)-3-hydroxyhept-4-enoate
4.2 InChl
InChI=1S/C22H34N2O4/c1-2-3-5-17(25)11-22(27)28-18-8-9-23-13-15-10-16(20(23)12-18)14-24-19(15)6-4-7-21(24)26/h3,5,15-20,25H,2,4,6-14H2,1H3/b5-3+/t15-,16+,17?,18+,19?,20+/m1/s1
4.3 InChlKey
SUVSPYYWRFXZNA-IXQHFPEHSA-N
4.4 Canonical SMILES
CC/C=C/C(CC(=O)O[C@H]1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4C3CCCC4=O)O
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
