3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 73 0 1 0 0 0 0 0999 V2000
-4.9983 1.9256 -0.0133 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.8028 0.2451 -2.8269 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.7011 -3.8871 -0.6072 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7846 -0.0623 -1.7769 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0878 -1.6323 1.9317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4001 4.3472 -0.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1447 0.7684 2.6635 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6084 2.0340 3.5788 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3806 -1.7054 -0.3585 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8877 1.6497 -0.2213 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2090 -2.4014 0.1691 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6245 2.2163 0.7538 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6774 0.5153 0.4045 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2874 -0.3141 0.1215 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7368 0.1778 -0.0355 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2574 -0.5397 -1.2877 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5837 -1.9060 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5649 -2.7874 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2397 0.4097 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4319 -2.5712 0.9384 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3319 -3.7810 1.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0575 2.6031 -0.9477 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9259 3.6893 -1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9563 -1.9098 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0827 -1.7675 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0142 3.1829 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2082 -0.8351 0.2166 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5909 -3.9446 2.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8126 2.4635 1.5607 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6865 4.4678 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3864 -0.8161 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5843 1.1485 1.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4331 2.9911 2.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4299 -1.7273 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4271 0.1127 -1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5143 -1.7095 -1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5114 0.1305 -2.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5551 -0.7807 -2.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9818 -0.2809 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3069 -0.2101 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3479 -0.6274 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2253 -2.6070 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3206 -2.3687 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5698 -1.6763 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2476 1.9209 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1458 -4.7014 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4797 -3.6655 2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5309 2.0724 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2145 -2.6385 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3205 4.3799 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6491 3.2248 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4767 -2.7731 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6654 -1.3922 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5641 -1.1857 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8062 -3.0377 3.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4666 -4.7684 3.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4636 -4.1752 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4425 3.1976 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2285 1.2801 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2263 0.9600 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0360 5.2038 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4992 5.0318 -0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1174 3.8586 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8749 3.9296 2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3206 3.1596 3.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4086 -2.4572 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6260 0.8243 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3266 -2.4194 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5414 0.8503 -3.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3987 -0.7676 -3.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3787 2.3939 4.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 24 2 0 0 0 0
6 26 2 0 0 0 0
7 32 2 0 0 0 0
8 33 1 0 0 0 0
8 71 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
10 22 1 0 0 0 0
10 45 1 0 0 0 0
11 20 1 0 0 0 0
11 24 1 0 0 0 0
11 49 1 0 0 0 0
12 26 1 0 0 0 0
12 29 1 0 0 0 0
12 59 1 0 0 0 0
13 27 1 0 0 0 0
13 32 1 0 0 0 0
13 60 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
21 28 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
22 48 1 0 0 0 0
23 30 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
25 27 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
27 31 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
29 58 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 34 2 0 0 0 0
31 35 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 36 1 0 0 0 0
34 66 1 0 0 0 0
35 37 2 0 0 0 0
35 67 1 0 0 0 0
36 38 2 0 0 0 0
36 68 1 0 0 0 0
37 38 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,7S,10S,13S,16S,17R,18S)-17,18-dichloro-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
4.2 InChl
InChI=1S/C25H33Cl2N5O6/c1-3-15-22(35)31-18(12-33)23(36)30-17(13-8-6-5-7-9-13)10-19(34)28-16(4-2)25(38)32-11-14(26)20(27)21(32)24(37)29-15/h5-9,14-18,20-21,33H,3-4,10-12H2,1-2H3,(H,28,34)(H,29,37)(H,30,36)(H,31,35)/t14-,15-,16+,17-,18-,20-,21+/m0/s1
4.3 InChlKey
YWGAKIGNXGAAQR-FTHRUDGRSA-N
4.4 Canonical SMILES
CC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N[C@@H](C(=O)N2C[C@@H]([C@@H]([C@@H]2C(=O)N1)Cl)Cl)CC)C3=CC=CC=C3)CO
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
