3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 98 0 1 0 0 0 0 0999 V2000
-6.7424 1.2472 0.2599 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2754 -1.1612 -2.8146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9600 3.3581 0.5604 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2334 2.3646 2.3075 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0454 4.0939 -1.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6299 1.5494 -2.9745 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2312 -2.9996 0.2697 N 0 0 1 0 0 0 0 0 0 0 0 0
4.8173 -1.2418 2.0930 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.5237 -2.4557 -0.2283 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5371 -0.4967 2.2362 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9778 -1.1645 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4128 0.7348 1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0586 -2.7946 1.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9572 -0.3502 1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0070 -1.3011 2.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 -0.6166 1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7673 0.3756 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3895 -2.2160 -1.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4793 1.1467 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3807 -1.4716 1.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1674 -0.5284 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0907 -4.4291 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2417 1.5123 1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0988 -2.0698 3.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3246 -1.2241 -2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4626 -2.0009 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6713 0.5781 2.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3386 2.2656 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5898 0.6519 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1139 2.6344 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8368 1.2100 1.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1588 3.0055 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0158 -1.6524 -2.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8231 -1.3265 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6379 0.1326 -2.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1793 -3.1685 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0202 -0.7239 -2.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9002 -1.8195 -1.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6424 1.0610 -2.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3335 0.6327 -2.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2563 -3.6615 -1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6167 -2.9870 -2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6331 2.2085 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0618 2.9098 1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4032 2.8685 3.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1638 4.4044 -1.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2262 2.9158 -3.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3192 -3.1912 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4501 -0.1258 3.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1119 -3.2367 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8658 -3.2792 2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8859 -0.9307 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0776 0.3688 2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1357 -0.8395 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9015 -1.1677 3.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7566 -0.3394 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6150 1.0543 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3407 -1.8824 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1869 -3.1552 -2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4029 -0.9990 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3755 -2.3096 2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7795 -0.9559 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1305 -4.6263 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1132 -4.7950 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8664 -5.0298 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4616 1.1998 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2133 -1.4656 4.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0219 -2.6423 3.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3134 -2.8096 3.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0478 0.9574 2.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1926 2.5116 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7734 -2.7112 -2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2515 -0.4288 -0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6541 0.4877 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6728 -3.7153 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9597 2.0967 -2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8116 -4.5723 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6792 -3.3764 -3.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6318 2.5999 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9885 3.0392 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2400 1.7413 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9080 3.5961 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4267 1.9137 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2575 2.9665 2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8648 3.7940 3.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3649 2.1810 4.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4062 3.1335 2.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8960 5.2928 -2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3673 3.6040 -2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0459 4.6676 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1169 3.5042 -3.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4942 3.0843 -3.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1418 3.2766 -2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
1 43 1 0 0 0 0
2 37 1 0 0 0 0
2 38 1 0 0 0 0
3 30 1 0 0 0 0
3 44 1 0 0 0 0
4 31 1 0 0 0 0
4 45 1 0 0 0 0
5 32 1 0 0 0 0
5 46 1 0 0 0 0
6 40 1 0 0 0 0
6 47 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 48 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 49 1 0 0 0 0
11 16 1 0 0 0 0
11 21 2 0 0 0 0
12 19 1 0 0 0 0
12 23 2 0 0 0 0
13 15 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 17 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
15 16 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
16 27 2 0 0 0 0
17 19 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 25 1 0 0 0 0
18 58 1 0 0 0 0
18 59 1 0 0 0 0
19 28 2 0 0 0 0
20 26 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 29 1 0 0 0 0
21 62 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
22 65 1 0 0 0 0
23 30 1 0 0 0 0
23 66 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
24 69 1 0 0 0 0
25 33 2 0 0 0 0
25 35 1 0 0 0 0
26 34 2 0 0 0 0
26 36 1 0 0 0 0
27 31 1 0 0 0 0
27 70 1 0 0 0 0
28 32 1 0 0 0 0
28 71 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
33 37 1 0 0 0 0
33 72 1 0 0 0 0
34 38 1 0 0 0 0
34 73 1 0 0 0 0
35 39 2 0 0 0 0
35 74 1 0 0 0 0
36 41 2 0 0 0 0
36 75 1 0 0 0 0
37 40 2 0 0 0 0
38 42 2 0 0 0 0
39 40 1 0 0 0 0
39 76 1 0 0 0 0
41 42 1 0 0 0 0
41 77 1 0 0 0 0
42 78 1 0 0 0 0
43 79 1 0 0 0 0
43 80 1 0 0 0 0
43 81 1 0 0 0 0
44 82 1 0 0 0 0
44 83 1 0 0 0 0
44 84 1 0 0 0 0
45 85 1 0 0 0 0
45 86 1 0 0 0 0
45 87 1 0 0 0 0
46 88 1 0 0 0 0
46 89 1 0 0 0 0
46 90 1 0 0 0 0
47 91 1 0 0 0 0
47 92 1 0 0 0 0
47 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[3-[5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
4.2 InChl
InChI=1S/C39H46N2O6/c1-40-15-13-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-9-8-10-29(17-25)47-39-20-26(11-12-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)14-16-41(33)2/h8-12,17,20-24,32-33H,13-16,18-19H2,1-7H3
4.3 InChlKey
NWOWDFOQDPMFJY-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C=C2C1CC3=CC(=CC=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)OC)OC)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
