3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 71 0 1 0 0 0 0 0999 V2000
-3.0254 0.7948 -0.4941 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9484 -1.6548 -1.5064 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8264 -3.2853 -0.2926 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6270 -1.4507 -1.1003 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3239 0.7009 1.0763 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8438 -0.0815 -1.1699 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.7538 0.4633 -0.0285 N 0 0 2 0 0 0 0 0 0 0 0 0
1.6058 0.4835 -0.5157 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9878 0.0873 0.0055 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1065 -1.2036 0.8295 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4281 -0.4100 -0.0229 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8134 0.5240 -2.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0573 -1.1006 1.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6175 -1.0025 1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3173 0.7827 -2.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5646 -1.1971 1.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0915 1.8439 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8871 -2.5232 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2443 0.0566 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6090 -1.0236 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2934 1.7572 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0920 0.0103 0.2526 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7660 3.0491 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0954 -3.7151 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0172 2.8863 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2240 -1.4716 -0.1154 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0390 4.1809 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3434 4.1008 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6412 -1.9620 0.1685 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3931 0.4558 -0.3118 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6379 -1.0345 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9271 0.9386 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3630 0.9223 0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3045 -1.2325 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2203 1.2874 -2.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5657 -0.4487 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2520 -0.1808 2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1337 -1.8960 2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2205 -2.0239 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0200 -0.4596 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6666 0.4939 -3.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5607 1.8369 -2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8093 -2.0634 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6778 -0.3384 2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5732 -2.6130 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8874 -2.5878 -0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4507 1.0535 -0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8853 -0.0732 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5844 -0.7868 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7300 -1.9851 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2881 0.1408 1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8324 3.1275 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4379 -3.7371 1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1305 -3.8416 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8599 -4.6231 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0856 2.8505 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5454 -2.1286 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5468 5.1343 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8958 4.9921 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8354 -1.9466 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9450 0.9614 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4676 -1.0030 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7384 2.0100 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4616 0.4157 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7092 -3.5754 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6408 1.0259 1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 30 1 0 0 0 0
2 26 1 0 0 0 0
2 62 1 0 0 0 0
3 29 1 0 0 0 0
3 65 1 0 0 0 0
4 31 2 0 0 0 0
5 32 1 0 0 0 0
5 66 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 21 1 0 0 0 0
17 23 2 0 0 0 0
18 24 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 25 2 0 0 0 0
22 26 1 0 0 0 0
22 51 1 0 0 0 0
23 27 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 28 1 0 0 0 0
25 56 1 0 0 0 0
26 29 1 0 0 0 0
26 57 1 0 0 0 0
27 28 2 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
29 31 1 0 0 0 0
29 60 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 61 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4S,5R,6S)-6-[(1R,9R,12S,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one
4.2 InChl
InChI=1S/C25H34N2O5/c1-2-24-9-5-12-26-13-11-25(23(24)26)15-6-3-4-7-16(15)27(18(25)8-10-24)22-21(31)20(30)19(29)17(14-28)32-22/h3-4,6-7,17-18,20-23,28,30-31H,2,5,8-14H2,1H3/t17-,18-,20-,21-,22+,23-,24+,25-/m1/s1
4.3 InChlKey
ZIGOWDMHNDQEOB-WZZUFGGRSA-N
4.4 Canonical SMILES
CC[C@@]12CCCN3[C@H]1[C@@]4(CC3)[C@@H](CC2)N(C5=CC=CC=C45)[C@@H]6[C@@H]([C@@H](C(=O)[C@H](O6)CO)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
