3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 75 0 1 0 0 0 0 0999 V2000
3.2449 -2.0871 -1.5457 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7537 2.6495 -1.6065 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0800 2.3444 -2.0312 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5674 1.7657 0.2411 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6804 3.1570 1.2304 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7575 1.9592 2.7340 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1493 -1.6880 0.3281 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2157 -4.6961 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1754 -3.8135 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0637 -2.3903 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0787 -1.8218 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5342 -3.9267 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9722 -0.4149 -1.1723 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3484 -2.5755 -0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3980 -0.4803 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1909 -2.2402 1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7112 -5.1044 -1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4425 -5.9807 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4313 0.1421 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9804 -1.1276 1.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7558 0.1227 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9691 0.5536 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5395 -0.1939 0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3057 0.9707 -1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8099 0.3737 1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9357 1.1685 -1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9095 0.8287 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5799 1.5205 -1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3278 1.2288 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8411 2.0616 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8231 1.7112 1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7987 2.3160 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3854 3.7789 -0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8210 3.4387 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8082 3.7379 -1.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2659 1.4145 1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7278 1.2972 3.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4165 -3.7541 1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7945 -4.3203 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9759 -3.7566 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2585 -4.4973 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1804 -0.4947 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8607 -2.8788 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7527 -2.8565 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2185 -5.6805 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5105 -4.2402 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4487 -5.7309 -2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8116 -5.7518 1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5123 -6.5496 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1794 -6.6322 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6063 1.0871 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3351 -0.5572 2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7824 -1.5763 2.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7554 1.2103 -2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3458 0.1016 1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9820 0.9654 -2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1370 0.3270 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2530 4.0449 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6843 4.6225 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4885 2.5683 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3503 4.2850 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7297 3.9228 -1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2772 4.2612 -2.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2289 4.1244 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4848 0.3420 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7403 1.7665 2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2295 1.9342 1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8196 1.6160 4.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8591 0.2097 3.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7311 1.6020 3.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 30 1 0 0 0 0
2 33 1 0 0 0 0
3 28 1 0 0 0 0
3 35 1 0 0 0 0
4 29 1 0 0 0 0
4 36 1 0 0 0 0
5 32 1 0 0 0 0
5 34 1 0 0 0 0
6 31 1 0 0 0 0
6 37 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 11 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 19 1 0 0 0 0
13 22 1 0 0 0 0
13 42 1 0 0 0 0
15 19 2 0 0 0 0
15 21 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 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
20 23 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 25 2 0 0 0 0
24 28 1 0 0 0 0
24 54 1 0 0 0 0
25 29 1 0 0 0 0
25 55 1 0 0 0 0
26 30 1 0 0 0 0
26 56 1 0 0 0 0
27 31 2 0 0 0 0
27 57 1 0 0 0 0
28 29 2 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
33 34 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(13S)-9,10-dimethoxy-13-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethyl-4,6,7,13-tetrahydro-2H-isoquinolino[2,1-a]quinolin-1-one
4.2 InChl
InChI=1S/C30H33NO6/c1-30(2)15-22-28(23(32)16-30)20(18-11-26(35-5)29-27(12-18)36-8-9-37-29)13-21-19-14-25(34-4)24(33-3)10-17(19)6-7-31(21)22/h10-14,20H,6-9,15-16H2,1-5H3/t20-/m0/s1
4.3 InChlKey
DSQCWXIZUYXLAM-FQEVSTJZSA-N
4.4 Canonical SMILES
CC1(CC2=C([C@@H](C=C3N2CCC4=CC(=C(C=C43)OC)OC)C5=CC6=C(C(=C5)OC)OCCO6)C(=O)C1)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
