3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 1 0 0 0 0 0999 V2000
-4.9536 -0.8239 0.4101 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1808 2.2114 0.8651 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6275 -3.3755 -0.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5868 1.1826 1.1927 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1669 -1.5867 -0.0630 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0918 1.2111 0.0620 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4819 1.1041 0.0123 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3305 0.1367 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0468 -0.2195 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1139 -2.3227 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5652 -1.1859 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1151 -1.2161 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4832 0.0182 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9684 0.6474 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4220 -2.1661 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7806 1.6287 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9553 -1.7203 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4894 -1.2490 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7507 0.5003 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1827 -0.0283 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4403 1.1854 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9203 2.6271 -1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1830 -2.5705 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5862 0.0042 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1485 2.3815 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2642 1.2188 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5453 2.4069 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1630 -2.9015 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1594 -2.9801 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7963 1.7173 0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0288 0.8093 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8958 2.1373 -1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2345 -1.9599 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0361 -2.6383 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8822 2.1538 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7563 3.4408 -0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0170 3.0834 -2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9371 1.8652 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4877 -3.4148 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8083 -2.6367 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8052 -2.7139 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1832 -0.9032 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6113 3.3274 0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3499 1.2379 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0689 3.3576 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 7 1 0 0 0 0
2 38 1 0 0 0 0
3 15 2 0 0 0 0
4 19 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 13 2 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 13 1 0 0 0 0
9 14 2 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 18 2 0 0 0 0
14 30 1 0 0 0 0
16 22 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
20 21 1 0 0 0 0
20 24 2 0 0 0 0
21 25 2 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
26 27 2 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(19S)-19-ethyl-19-hydroxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
4.2 InChl
InChI=1S/C21H18N2O4/c1-3-21(26)15-8-17-18-13(11(2)12-6-4-5-7-16(12)22-18)9-23(17)19(24)14(15)10-27-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m0/s1
4.3 InChlKey
XRCMSKXVQYEFOZ-NRFANRHFSA-N
4.4 Canonical SMILES
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)C)O
4.5 lsomeric SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)C)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
