3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
5.2015 0.1221 -1.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5606 -3.8114 -0.9638 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7624 1.4066 -2.2087 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2375 -0.1860 -0.7546 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9815 2.3980 0.8991 N 0 0 2 0 0 0 0 0 0 0 0 0
0.7152 0.2507 1.0817 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2868 1.4864 1.8373 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1459 1.7407 0.2344 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8130 -0.4466 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9695 0.2528 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5293 0.5150 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1787 2.1570 2.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4579 2.4969 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4045 3.6370 1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6800 -1.8110 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0007 -0.4606 -0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7633 -0.0923 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3990 1.3933 -0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6984 -2.4898 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8636 -1.8162 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8810 0.1949 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9121 -0.9781 1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4979 1.6757 -1.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7316 1.0811 -1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1150 -0.4128 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1453 -1.5729 1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2445 -1.2908 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2177 0.0330 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2866 -2.5117 3.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3456 -4.4427 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9434 0.5866 -3.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0722 0.8950 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5107 -0.4438 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0330 1.1206 2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0069 1.8172 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3845 1.4098 3.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5285 2.7102 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5983 2.8546 3.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7211 2.2693 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4444 2.2561 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 3.5830 -0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5372 4.2314 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0191 3.4305 2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9791 4.2972 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7601 -2.2936 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5399 1.8603 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6717 -2.3498 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1091 -1.2479 2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3851 2.3578 -2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2078 -1.7521 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0372 0.6974 -0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6014 -0.9906 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8465 0.3414 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2804 -1.9552 3.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4655 -3.2365 3.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2201 -3.0819 2.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4063 -5.4898 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2336 -4.4424 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4780 -4.0068 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9315 0.7960 -3.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1868 0.8316 -4.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8853 -0.4786 -3.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7665 1.1173 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6514 0.6046 0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4915 1.7962 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 28 1 0 0 0 0
2 19 1 0 0 0 0
2 30 1 0 0 0 0
3 24 1 0 0 0 0
3 31 1 0 0 0 0
4 25 1 0 0 0 0
4 32 1 0 0 0 0
5 7 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 9 1 0 0 0 0
6 11 1 0 0 0 0
6 33 1 0 0 0 0
7 12 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 35 1 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 2 0 0 0 0
15 45 1 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 23 2 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
20 47 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 26 2 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,4S)-4-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline
4.2 InChl
InChI=1S/C27H33NO4/c1-15-11-20-19(9-10-22(30-6)27(20)23(12-15)31-7)25-16(2)28(4)17(3)26-21(25)13-18(29-5)14-24(26)32-8/h9-14,16-17,25H,1-8H3/t16-,17+,25-/m0/s1
4.3 InChlKey
MOOYUTXCMKNVPH-QLODZENZSA-N
4.4 Canonical SMILES
C[C@H]1[C@H](C2=C([C@H](N1C)C)C(=CC(=C2)OC)OC)C3=C4C=C(C=C(C4=C(C=C3)OC)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
