3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 0 0 0 0 0 0999 V2000
5.2750 -1.0373 -0.6128 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3675 -3.8032 -0.4275 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5306 -2.2438 1.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8247 3.6982 1.8363 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2837 4.6375 -0.7388 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0346 -1.7216 -1.4843 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0184 -2.3869 -1.1195 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6855 -1.9328 0.3341 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2250 -0.5543 0.1698 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4356 -1.1422 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0197 0.1745 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3808 0.1870 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7893 -1.1191 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7424 -1.7963 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7902 -3.2102 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8596 1.3226 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6221 -3.3224 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2857 1.3034 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5465 -3.9731 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9197 -1.0765 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1228 -1.5982 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0143 -3.8729 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1346 -1.7514 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4449 1.9644 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0896 1.7947 -1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1819 -3.1427 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5471 1.9301 1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9022 1.7596 -0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 3.0785 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1906 -1.2990 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9047 2.9085 -1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4900 3.5503 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4247 3.0130 1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7796 2.8426 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0410 3.4693 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3618 -0.1346 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1449 0.3801 -0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1159 -4.0265 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4802 -1.1596 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1084 3.2350 2.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4678 5.0556 -2.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5457 -3.8625 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5968 -5.0538 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8790 -0.0064 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0650 -4.9572 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2706 1.6039 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6407 1.3046 -2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0748 1.5871 2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7086 1.2834 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0391 3.2184 -2.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6285 3.5009 2.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2601 3.1971 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7247 4.3119 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1983 -0.2832 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7044 0.8239 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0291 0.0147 -1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5303 0.6823 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7958 0.8102 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1475 0.7841 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3822 -3.0756 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5465 -4.6469 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0359 -4.5542 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8019 -1.3426 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3376 -0.8149 -1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0573 2.1839 2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8414 3.3603 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4265 3.8307 3.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1252 5.9310 -2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5247 5.3768 -2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9777 4.2889 -2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7593 -3.0153 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 37 1 0 0 0 0
2 26 1 0 0 0 0
2 38 1 0 0 0 0
3 21 2 0 0 0 0
4 29 1 0 0 0 0
4 40 1 0 0 0 0
5 32 1 0 0 0 0
5 41 1 0 0 0 0
6 30 2 0 0 0 0
7 39 1 0 0 0 0
7 71 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 30 1 0 0 0 0
9 36 1 0 0 0 0
9 54 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
14 20 2 0 0 0 0
15 19 1 0 0 0 0
15 22 2 0 0 0 0
16 24 2 0 0 0 0
16 25 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 27 2 0 0 0 0
18 28 1 0 0 0 0
19 43 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
21 30 1 0 0 0 0
22 26 1 0 0 0 0
22 45 1 0 0 0 0
23 26 2 0 0 0 0
24 29 1 0 0 0 0
24 46 1 0 0 0 0
25 31 2 0 0 0 0
25 47 1 0 0 0 0
27 33 1 0 0 0 0
27 48 1 0 0 0 0
28 34 2 0 0 0 0
28 49 1 0 0 0 0
29 32 2 0 0 0 0
31 32 1 0 0 0 0
31 50 1 0 0 0 0
33 35 2 0 0 0 0
33 51 1 0 0 0 0
34 35 1 0 0 0 0
34 52 1 0 0 0 0
35 53 1 0 0 0 0
36 39 1 0 0 0 0
36 55 1 0 0 0 0
36 56 1 0 0 0 0
37 57 1 0 0 0 0
37 58 1 0 0 0 0
37 59 1 0 0 0 0
38 60 1 0 0 0 0
38 61 1 0 0 0 0
38 62 1 0 0 0 0
39 63 1 0 0 0 0
39 64 1 0 0 0 0
40 65 1 0 0 0 0
40 66 1 0 0 0 0
40 67 1 0 0 0 0
41 68 1 0 0 0 0
41 69 1 0 0 0 0
41 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-(2-hydroxyethyl)-2-oxoacetamide
4.2 InChl
InChI=1S/C32H30N2O7/c1-38-23-11-10-21(17-24(23)39-2)28-27(19-8-6-5-7-9-19)30(31(36)32(37)33-13-15-35)34-14-12-20-16-25(40-3)26(41-4)18-22(20)29(28)34/h5-12,14,16-18,35H,13,15H2,1-4H3,(H,33,37)
4.3 InChlKey
PGSMPWHUENOIMV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=C3C4=CC(=C(C=C4C=CN3C(=C2C5=CC=CC=C5)C(=O)C(=O)NCCO)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
