3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
-2.2208 0.6139 -2.1765 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8940 3.1800 -1.0150 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8904 3.5722 1.3618 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3740 -2.6297 0.3465 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4966 -2.8147 0.5474 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.4078 -1.7533 -0.4912 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5992 1.3414 -0.1330 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2501 0.2376 -1.1560 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2728 -0.3293 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2411 -2.3757 1.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3153 -0.0807 1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3513 0.7705 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5012 -1.2258 2.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2031 -2.0721 -1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5391 -0.4693 -1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4324 -0.2153 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2482 -0.7573 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1547 0.7599 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3797 2.1504 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5149 -0.7544 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1695 1.2225 1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1112 -4.0394 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0997 -1.9618 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0286 2.0297 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0526 -0.9605 -1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0288 2.2540 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4093 -0.5620 1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8042 4.1537 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5106 0.7155 -2.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3305 -1.7720 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2766 2.0464 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8224 0.7290 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3172 -3.1953 2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2644 -2.0773 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0807 -0.8990 3.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5175 -1.5556 2.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7999 1.6085 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6526 0.2806 1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2514 -3.0918 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1857 -1.4500 -2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2938 -1.4080 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0510 0.1625 -2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5323 -1.3350 0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6876 2.9887 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6733 1.5427 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8488 2.5633 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3205 -1.4456 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1807 1.4159 3.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1325 -4.8179 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1393 -3.8691 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5392 -4.4601 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7508 -0.3984 -2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1531 -1.2938 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8837 -0.9881 2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9462 0.3337 2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6185 4.8777 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8475 4.6813 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4225 0.4126 -3.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2340 0.0601 -2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8620 1.7513 -2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 29 1 0 0 0 0
2 24 1 0 0 0 0
2 28 1 0 0 0 0
3 26 1 0 0 0 0
3 28 1 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
7 31 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 18 2 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 21 2 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 23 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 20 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 2 0 0 0 0
16 27 1 0 0 0 0
17 25 2 0 0 0 0
17 43 1 0 0 0 0
18 24 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 26 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
25 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-4-[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl]-1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]but-3-en-2-one
4.2 InChl
InChI=1S/C24H31NO4/c1-15-5-6-17(16(2)11-15)7-8-19(26)13-20-22-18(9-10-25(20)3)12-21-23(24(22)27-4)29-14-28-21/h5,7-8,12,16-17,20H,6,9-11,13-14H2,1-4H3/b8-7+/t16-,17-,20+/m0/s1
4.3 InChlKey
FKYITSOBJSHMDA-YSLAMIOMSA-N
4.4 Canonical SMILES
C[C@H]1CC(=CC[C@H]1/C=C/C(=O)C[C@@H]2C3=C(C4=C(C=C3CCN2C)OCO4)OC)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
