3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 88 0 1 0 0 0 0 0999 V2000
-10.1075 -1.2302 -0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5895 1.9631 0.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2949 1.7167 0.9736 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5946 -3.5793 0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9563 0.8101 0.3428 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5280 1.5001 -1.3196 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0206 -2.3982 -0.5986 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3271 -0.4160 -1.4675 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2666 -1.6869 0.2196 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4095 1.7890 0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1140 -0.1036 0.7438 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2090 1.2645 0.2401 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1338 0.9496 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0979 0.9876 1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4450 0.7126 -0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0088 2.0199 1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3508 1.7500 -1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1410 -0.3116 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0346 -1.1464 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9551 -2.3218 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5125 -0.1370 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7053 0.7324 -0.5268 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7361 0.0328 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6597 -1.4715 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1978 0.4731 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6742 -1.0755 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4688 -2.3595 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3444 0.1492 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8327 1.0392 -2.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0651 0.1899 0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9951 -2.1125 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0086 0.1194 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8747 1.3405 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0360 1.6550 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9066 -2.3367 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4095 -0.9112 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3200 0.3280 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9144 1.5865 0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6072 1.7641 -2.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7316 -0.6461 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2493 2.5827 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1484 -2.7820 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1297 2.7133 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7790 -1.7190 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1011 -1.4244 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6276 1.9314 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6319 -0.0006 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5812 1.2273 2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1580 0.7623 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9969 -0.2900 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4329 3.0310 1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2574 1.9904 2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8297 1.5263 -2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7857 2.7518 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9975 -2.8499 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7423 -3.0154 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3289 -0.1403 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0864 1.5488 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7522 1.1307 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1612 0.1574 -1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9972 0.1242 -2.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7064 1.6811 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1064 -2.9465 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1126 -2.5084 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2169 -2.2215 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5720 -3.1522 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6026 -0.9526 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0281 -1.8978 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9700 -0.5229 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7391 1.1056 -2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8120 2.1288 -3.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3454 2.6397 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2992 2.5584 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5484 -0.5916 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1179 0.3360 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8393 3.4825 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5785 -2.0405 -0.6958 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3939 -3.7109 -0.1482 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8401 -2.9733 -1.1809 H 1 0 0 0 0 0 0 0 0 0 0 0
0.5825 3.7008 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9533 -1.7891 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4220 -2.6883 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8766 -2.1948 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
2 22 1 0 0 0 0
2 73 1 0 0 0 0
3 34 1 0 0 0 0
3 38 1 0 0 0 0
4 27 2 0 0 0 0
5 32 2 0 0 0 0
6 34 2 0 0 0 0
7 45 1 0 0 0 0
7 83 1 0 0 0 0
8 45 2 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
9 27 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 57 1 0 0 0 0
12 23 2 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 46 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 17 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 23 1 0 0 0 0
18 25 2 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
19 26 2 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 29 1 0 0 0 0
22 32 1 0 0 0 0
24 27 1 0 0 0 0
24 31 1 0 0 0 0
25 58 1 0 0 0 0
26 30 1 0 0 0 0
26 35 1 0 0 0 0
28 36 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 39 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 33 2 0 0 0 0
30 37 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
33 41 1 0 0 0 0
35 42 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
36 40 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 38 2 0 0 0 0
37 69 1 0 0 0 0
38 43 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
39 72 1 0 0 0 0
40 44 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
41 43 2 0 0 0 0
41 76 1 0 0 0 0
42 77 1 0 0 0 0
42 78 1 0 0 0 0
42 79 1 0 0 0 0
43 80 1 0 0 0 0
44 45 1 0 0 0 0
44 81 1 0 0 0 0
44 82 1 0 0 0 0
M ISO 3 77 2 78 2 79 2
4. 国际命名与标识
4.1 IUPAC Name
5-[[1-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2,2,2-trideuterioethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxycarbonyl]piperidin-4-yl]amino]pentanoic acid
4.2 InChl
InChI=1S/C33H38N4O8/c1-3-21-22-15-20(45-32(42)36-13-10-19(11-14-36)34-12-6-5-7-28(38)39)8-9-26(22)35-29-23(21)17-37-27(29)16-25-24(30(37)40)18-44-31(41)33(25,43)4-2/h8-9,15-16,19,34,43H,3-7,10-14,17-18H2,1-2H3,(H,38,39)/t33-/m0/s1/i1D3
4.3 InChlKey
BSVVZICJFYZDJJ-MLZAFXDMSA-N
4.4 Canonical SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)NCCCCC(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])CC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)NCCCCC(=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
