3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
-5.9244 -0.2198 0.5088 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7821 2.6003 0.6398 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9496 -3.2159 0.2116 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2937 1.9225 1.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8083 0.1875 -0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2759 -1.6226 0.1340 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 0.8672 -0.0352 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8924 -0.2943 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0975 -2.5124 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0346 -1.5412 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2063 0.3562 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2278 1.4547 -0.0902 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5625 -0.2389 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6051 -0.9268 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7909 0.6916 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3939 -1.7458 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5938 -2.0413 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4736 1.8590 -1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0517 -1.2864 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2349 -0.6231 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5556 1.0816 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6505 0.6727 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9161 -3.1422 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6314 -0.7668 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2013 2.3584 -2.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5033 1.7692 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8922 1.6195 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4105 -3.6600 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4565 0.3521 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7557 2.8354 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3553 3.2097 1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1298 -3.1902 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1265 -3.0716 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 1.7272 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8874 1.0255 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2163 2.6667 -1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3696 -1.5981 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2401 -2.1184 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7131 -3.2086 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1441 -3.8278 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1070 -1.7404 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4997 1.5495 -2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4519 2.8091 -3.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6983 3.1334 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3901 3.3366 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0722 2.7679 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5976 -3.6696 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7777 -4.6860 -1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2226 -3.0569 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5588 2.6740 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1810 3.6883 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5699 3.4043 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9625 4.1155 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9971 2.4153 1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0153 -0.7608 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 21 1 0 0 0 0
2 12 1 0 0 0 0
2 45 1 0 0 0 0
3 17 2 0 0 0 0
4 21 2 0 0 0 0
5 29 1 0 0 0 0
5 55 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
7 13 2 0 0 0 0
7 22 1 0 0 0 0
8 13 1 0 0 0 0
8 15 2 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
16 23 1 0 0 0 0
18 25 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
22 26 1 0 0 0 0
23 28 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 29 2 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 27 2 0 0 0 0
26 46 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
30 31 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(19S)-6,10,19-triethyl-7,19-dihydroxy-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)-heptaene-14,18-dione
4.2 InChl
InChI=1S/C24H24N2O5/c1-4-12-7-18-14(8-20(12)27)13(5-2)15-10-26-19(21(15)25-18)9-17-16(22(26)28)11-31-23(29)24(17,30)6-3/h7-9,27,30H,4-6,10-11H2,1-3H3/t24-/m0/s1
4.3 InChlKey
BQAJEBSARMNUPK-DEOSSOPVSA-N
4.4 Canonical SMILES
CCC1=CC2=C(C=C1O)C(=C3CN4C(=CC5=C(C4=O)COC(=O)C5(CC)O)C3=N2)CC
4.5 lsomeric SMILES
CCC1=CC2=C(C=C1O)C(=C3CN4C(=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)C3=N2)CC
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
