3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
-3.1011 1.6535 -1.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6511 1.2852 -0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1545 -0.5005 1.3313 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4391 1.5690 -1.7250 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0240 -1.2562 -0.5230 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.8931 -0.0670 -0.6600 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2990 -0.2395 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1303 -1.8610 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 -1.2854 0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5491 -2.3027 1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2053 1.1436 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3067 0.6666 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8963 -1.4250 1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2536 -2.2306 -1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5678 0.5026 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8545 -0.5143 0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1998 1.3677 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7830 1.4683 1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 1.3250 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5653 1.5004 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7965 0.4087 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6528 0.6452 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4467 1.2017 2.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4547 2.8563 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2635 -1.0003 0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3602 1.3411 -2.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1295 -1.7844 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5887 -3.1862 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5466 -1.2820 -1.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9662 0.1532 -1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5537 -2.7149 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2255 -1.1429 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7875 -3.2426 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5892 -2.4974 2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1929 1.0487 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7590 2.0690 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1427 -2.2300 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4178 -3.0892 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0233 -1.7861 -2.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2835 -2.6010 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9916 1.1377 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7972 1.6850 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6653 0.3881 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2025 0.7345 -0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0360 1.3749 1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4776 0.3221 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3583 1.1643 3.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9194 0.2523 2.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8137 1.9954 2.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3610 2.8927 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7449 3.1058 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7813 3.6464 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9670 -1.4276 1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4397 1.3051 -2.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9061 0.3876 -3.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9314 2.1342 -3.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3317 -3.5173 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6824 -3.2472 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3320 -3.8824 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4269 -0.2030 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5872 -1.5550 -2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9240 -1.7359 -2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 26 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 17 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
19 20 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
21 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
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 27 2 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3E)-1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5,5,8-trimethylnona-3,7-dien-2-one
4.2 InChl
InChI=1S/C24H33NO4/c1-16(2)7-10-24(3,4)11-8-18(26)14-19-21-17(9-12-25(19)5)13-20-22(23(21)27-6)29-15-28-20/h7-8,11,13,19H,9-10,12,14-15H2,1-6H3/b11-8+/t19-/m1/s1
4.3 InChlKey
ONOPZUMQDQIUCO-UFUQCMIWSA-N
4.4 Canonical SMILES
CC(=CCC(C)(C)/C=C/C(=O)C[C@@H]1C2=C(C3=C(C=C2CCN1C)OCO3)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
