3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 64 0 1 0 0 0 0 0999 V2000
2.0812 3.4710 -0.3069 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0454 -1.0746 -2.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0944 2.5800 1.2515 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9270 -2.6290 -0.3366 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0299 -1.0665 0.3945 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5288 -0.5632 1.1958 N 0 0 1 0 0 0 0 0 0 0 0 0
1.1087 -1.0630 -0.2623 N 0 0 1 0 0 0 0 0 0 0 0 0
0.6353 1.6976 -0.9070 N 0 0 2 0 0 0 0 0 0 0 0 0
2.2309 -3.9944 1.2831 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 0.5569 1.0177 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1781 -0.0388 0.8003 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0906 1.2670 -0.2445 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5905 -1.1215 -0.1677 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2235 1.1114 0.3982 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6186 0.1060 -1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0365 2.1606 -0.9031 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2870 -1.9400 -0.3722 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2151 -1.6924 -0.4388 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1825 0.5345 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0421 2.9701 -1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3878 -0.7957 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8365 -0.1704 1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7520 3.9985 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3783 -2.1368 -1.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2555 -3.0912 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2770 1.3089 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6925 -1.3196 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5657 0.7790 0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7736 -0.5353 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7223 1.6139 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8066 -0.9230 -0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5833 1.2273 1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8599 -0.4914 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9458 1.9032 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4621 -1.7703 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3288 1.8393 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0369 -0.0486 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6499 0.3260 -1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3458 2.3083 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3264 -2.3377 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2749 -2.5617 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0735 3.1709 -2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1164 3.0052 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7305 0.3023 2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3867 0.5156 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4589 -1.0603 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3684 4.1522 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7904 4.9651 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2557 -3.0050 -2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3974 -2.4010 -2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0281 -1.3767 -3.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1662 2.8367 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1182 -3.1570 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4391 2.2830 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5483 1.0071 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0931 2.2185 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9460 0.1330 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3299 -1.4456 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7879 -1.3716 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
2 51 1 0 0 0 0
3 26 1 0 0 0 0
3 52 1 0 0 0 0
4 27 1 0 0 0 0
4 53 1 0 0 0 0
5 29 1 0 0 0 0
5 31 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
9 25 3 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 36 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
17 25 1 0 0 0 0
17 40 1 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 26 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 27 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 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
24 49 1 0 0 0 0
24 50 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3R,4S,9S,16S,18S,19S,21S)-11,14-dihydroxy-16-(hydroxymethyl)-13-methoxy-12,20-dimethyl-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]henicosa-10(15),11,13-triene-21-carbonitrile
4.2 InChl
InChI=1S/C22H28N4O5/c1-9-19(28)15-14(20(29)21(9)30-3)13(8-27)26-12(7-23)11-6-10-16(24(11)2)18(26)17(15)25-4-5-31-22(10)25/h10-13,16-18,22,27-29H,4-6,8H2,1-3H3/t10-,11-,12-,13-,16+,17+,18+,22+/m1/s1
4.3 InChlKey
NOKQSFLJDOKXTD-OATCYBTRSA-N
4.4 Canonical SMILES
CC1=C(C2=C([C@H](N3[C@@H]([C@H]4C[C@@H]5[C@@H]([C@H]3[C@H]2N6[C@H]5OCC6)N4C)C#N)CO)C(=C1OC)O)O
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
