3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 0 0 0 0 0 0999 V2000
-0.4224 -0.5537 -1.7016 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4518 -1.7818 0.8395 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0286 -0.6613 -0.2179 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0723 0.8464 1.9098 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0213 2.5602 -0.7019 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2614 -2.2547 1.1911 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0896 -0.9178 0.1740 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6706 0.1218 -0.9414 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3041 -0.0364 -2.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5345 -0.9289 -2.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5218 0.6674 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4737 -0.4375 -1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9835 0.3088 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2968 -0.0965 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3120 0.2555 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8346 -0.7664 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8731 0.7388 1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7568 -0.0492 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7084 -0.3359 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2286 0.4188 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7023 0.8240 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1226 0.4178 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1111 -1.4362 0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4480 -0.8732 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3315 2.1941 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1849 1.2622 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7650 -1.3374 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5108 0.8144 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8006 -0.4856 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4337 -1.8825 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6941 2.1160 1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0546 3.5496 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3118 -2.2609 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5760 0.9671 -2.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6020 -0.4561 -2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2344 -1.9538 -1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0414 -0.9515 -3.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4148 1.7579 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1603 0.3264 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1639 -0.3287 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1188 1.3061 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2145 -1.3589 -1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5036 1.3236 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5362 2.9659 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8234 2.4192 -1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2678 2.2846 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9147 -2.3603 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3213 1.4831 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2237 -1.8612 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9262 -2.7332 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5117 -1.9972 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3097 2.1133 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9399 2.9070 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3390 2.3128 2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0939 3.8335 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5991 3.1971 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5156 4.4338 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8532 -2.9824 -0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9906 -2.4106 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3925 -2.4349 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 30 1 0 0 0 0
4 20 1 0 0 0 0
4 31 1 0 0 0 0
5 26 1 0 0 0 0
5 32 1 0 0 0 0
6 23 2 0 0 0 0
7 29 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 20 2 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
24 27 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,7-dimethoxy-4-methylchromen-2-one
4.2 InChl
InChI=1S/C25H27NO7/c1-14-18(25(28)33-22-11-17(29-2)10-21(32-5)24(14)22)12-23(27)26-7-6-15-8-19(30-3)20(31-4)9-16(15)13-26/h8-11H,6-7,12-13H2,1-5H3
4.3 InChlKey
VPHOTEMVNOXNTP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C(=CC(=C2)OC)OC)CC(=O)N3CCC4=CC(=C(C=C4C3)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
