3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
3.6687 0.9797 -1.8368 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3782 -1.8596 -2.4582 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1504 -1.3578 0.4269 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.9536 1.5603 -0.2076 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5714 0.5962 0.3195 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3260 -0.0333 -0.8918 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1060 -0.5742 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3765 1.4979 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5030 -1.1301 -1.5972 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5493 1.4728 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8368 -2.1088 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2741 1.8012 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2128 -2.1211 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9929 1.0292 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7698 -1.1848 1.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4598 -0.2088 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7384 0.6639 1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7429 -0.4137 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0205 0.7072 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8596 2.8344 -0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6935 -1.4572 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1984 0.8442 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8767 -1.3366 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1237 -0.2011 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2649 -0.5060 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9228 -1.2378 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6882 -0.1906 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9133 1.0648 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7901 2.4595 -0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7425 -0.6734 -2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0446 1.8995 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9036 2.3188 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1288 -2.7253 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5742 -2.8063 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0618 2.8776 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6155 1.6207 1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7342 -2.7648 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3809 -2.7784 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2690 -0.6352 2.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5216 -1.8045 2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4897 -0.1896 2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3998 0.3448 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3612 1.3127 2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8582 1.2726 -2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8480 -2.5426 -2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0847 3.6246 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8524 2.9535 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5609 2.8781 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5170 -2.3515 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4103 1.7229 -1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6091 -2.1390 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0492 -0.1256 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 44 1 0 0 0 0
2 9 1 0 0 0 0
2 45 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 14 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 17 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
19 22 2 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
23 24 2 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(15S,16S,17S)-15-ethyl-11-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-16,17-diol
4.2 InChl
InChI=1S/C20H28N2O2/c1-3-20-10-8-17-15(14-6-4-5-7-16(14)21(17)2)9-11-22(13-20)12-18(23)19(20)24/h4-7,18-19,23-24H,3,8-13H2,1-2H3/t18-,19+,20-/m0/s1
4.3 InChlKey
LZWQFKGUQLBGKC-ZCNNSNEGSA-N
4.4 Canonical SMILES
CCC12CCC3=C(CCN(C1)CC(C2O)O)C4=CC=CC=C4N3C
4.5 lsomeric SMILES
CC[C@]12CCC3=C(CCN(C1)C[C@@H]([C@H]2O)O)C4=CC=CC=C4N3C
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
