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
-10.0459 -1.2498 -0.0374 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5339 1.9472 0.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3527 1.7238 0.9593 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5279 -3.5916 0.1927 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8981 0.7897 0.3544 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5828 1.4998 -1.3335 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0865 -2.3653 -0.6168 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3865 -0.3884 -1.4925 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4658 1.7975 -0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2037 -1.6966 0.2294 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1759 -0.0838 0.7278 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1515 1.2586 0.2363 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1928 0.9660 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1582 1.0056 1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5026 0.7226 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0664 2.0345 1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4055 1.7565 -1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0807 -0.3213 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9719 -1.1512 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8904 -2.3283 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4532 -0.1524 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6481 0.7140 -0.5185 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6760 0.0261 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5978 -1.4869 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1395 0.4606 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6115 -1.0771 0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4048 -2.3717 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4046 0.1694 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7781 1.0163 -2.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0048 0.1894 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9322 -2.1309 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9495 0.1001 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8169 1.3377 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0923 1.6600 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8408 -2.3361 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4727 -0.8875 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3803 0.3307 0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9721 1.5902 0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9841 1.8893 -2.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7931 -0.6215 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1939 2.5810 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3483 -2.9555 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1850 2.7148 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8436 -1.6907 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1640 -1.3948 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6842 1.9489 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6945 0.0167 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6421 1.2495 2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0569 -0.2812 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2143 0.7709 -1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4884 3.0464 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3163 2.0063 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8836 1.5278 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8379 2.7589 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9300 -2.8531 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6797 -3.0250 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3924 -0.1165 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0367 1.5351 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2197 0.1737 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8105 1.1527 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8863 1.5479 -2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8624 0.0911 -2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0409 -2.9626 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0507 -2.5305 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4745 -3.0717 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0080 -2.1924 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0933 -1.8761 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6676 -0.9250 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0374 -0.5192 0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9308 1.3839 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0016 2.1352 -3.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9583 2.8429 -1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3779 2.4261 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1772 0.3626 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6081 -0.5712 -1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7860 3.4791 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1812 -3.1894 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1917 -3.8853 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3307 -2.2800 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6358 3.7031 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4886 -2.6621 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0197 -1.7565 0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9414 -2.1612 -1.0525 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 16 1 0 0 0 0
9 17 1 0 0 0 0
9 34 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
10 27 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
4. 国际命名与标识
4.1 IUPAC Name
5-[[1-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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
4.3 InChlKey
BSVVZICJFYZDJJ-XIFFEERXSA-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
CCC1=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
