3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
5.4727 2.7948 -0.4341 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7409 1.9286 1.4219 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4666 1.3055 -1.7905 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7789 -1.0074 0.5873 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5362 1.9285 0.4277 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3270 3.3487 0.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9727 -2.8079 -0.6237 N 0 0 1 0 0 0 0 0 0 0 0 0
2.7870 -1.3640 -0.8937 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8816 -0.5221 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4143 -2.4400 1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6250 -1.0263 0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1243 -3.0803 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1299 0.7784 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6161 -0.2368 1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1061 1.5265 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8281 1.0331 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9432 -3.6476 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4604 -0.8500 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5088 3.0437 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3838 -0.4332 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2504 1.7019 -2.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9264 0.0769 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8808 -0.4516 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1234 -0.8213 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0362 0.6166 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3122 -0.1839 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6647 0.4496 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3059 -1.7253 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9324 -1.9086 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7598 1.0737 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2464 -1.3113 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8816 2.2112 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 -1.2443 -1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2722 -3.0379 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4019 -2.4602 2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1879 -4.1601 0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2606 -2.7141 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2041 -0.6151 2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9611 -3.5216 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2211 -4.7044 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8493 -3.4349 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2247 3.9153 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4405 3.2705 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1442 1.0790 -3.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5276 2.7562 -2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6342 1.5861 -3.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3232 0.6592 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8168 0.7336 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0700 1.3190 0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9074 -2.5994 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5067 -2.9046 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8113 1.3079 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9596 -1.7915 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2797 -0.9652 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2455 -2.0629 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 22 1 0 0 0 0
4 24 1 0 0 0 0
5 25 1 0 0 0 0
5 32 1 0 0 0 0
6 32 2 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 2 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 16 2 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 20 3 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
23 28 1 0 0 0 0
24 27 2 0 0 0 0
24 29 1 0 0 0 0
25 27 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 49 1 0 0 0 0
28 29 2 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
30 32 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynoxy]-4-methylchromen-2-one
4.2 InChl
InChI=1S/C25H23NO6/c1-15-11-22(27)32-20-13-17(6-7-18(15)20)29-10-4-5-19-23-16(8-9-26(19)2)12-21-24(25(23)28-3)31-14-30-21/h6-7,11-13,19H,8-10,14H2,1-3H3/t19-/m0/s1
4.3 InChlKey
GHNGNYPHJNRHSC-IBGZPJMESA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OCC#C[C@H]3C4=C(C5=C(C=C4CCN3C)OCO5)OC
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
