3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
-2.8721 -2.3310 0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4157 3.2596 0.7471 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7513 -1.8870 0.2632 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7142 -3.3180 -0.6659 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4864 0.1843 0.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8547 -1.1997 -0.3468 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7624 1.6863 -1.0780 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.4171 -0.4409 -0.1232 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0892 -0.8223 1.2240 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0329 1.0723 -0.2221 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2012 0.1710 1.5938 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4896 0.0282 0.7235 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6577 1.5688 1.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6847 2.0524 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3044 1.6281 -1.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7119 -2.2266 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4665 0.9834 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9310 -1.4582 0.8760 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4279 0.4136 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9290 -0.3373 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7683 1.5703 -2.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3564 2.0335 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1878 -1.8277 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8616 -2.4614 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2756 -0.6178 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7200 2.7603 -1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7084 1.7527 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1631 0.4336 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2313 -2.8391 -1.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3382 0.1685 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0833 -0.7184 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3164 -0.7901 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5343 -0.1185 2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2644 0.6599 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1159 1.5997 2.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4815 2.2882 1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3217 1.1003 -2.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0220 2.6768 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9965 -2.9899 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9916 -2.4846 2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1406 -1.6656 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9918 -0.4165 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4569 0.4501 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8852 2.3812 -2.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9099 0.6575 -2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0246 3.0656 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0114 -1.8344 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0130 -1.1466 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5000 -2.8458 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4063 2.8622 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2019 3.7207 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3108 2.5905 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4044 2.5672 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4529 -2.0079 -2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1330 -3.1411 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1052 -3.6789 -2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0008 -2.4945 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0256 -0.6099 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3346 1.1451 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3561 -0.0505 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 14 2 0 0 0 0
3 25 1 0 0 0 0
3 57 1 0 0 0 0
4 24 2 0 0 0 0
5 28 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 24 1 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
15 21 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 23 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 25 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 27 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 29 1 0 0 0 0
25 28 2 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,9S,10R,13R,14S,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5-trien-19-one
4.2 InChl
InChI=1S/C23H30N2O5/c1-12-15-10-24(3)8-7-23-17-5-6-18(29-4)21(28)20(17)25(13(2)26)22(23)16(11-30-12)14(15)9-19(23)27/h5-6,12,14-16,22,28H,7-11H2,1-4H3/t12-,14+,15+,16-,22+,23-/m1/s1
4.3 InChlKey
ZMWKITKWKKZYEZ-ULRWANMVSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]2CN(CC[C@]34[C@H]([C@@H]([C@H]2CC3=O)CO1)N(C5=C4C=CC(=C5O)OC)C(=O)C)C
4.5 lsomeric SMILES
-
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
