3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 0 0 0 0 0 0999 V2000
-3.2710 -2.3492 -2.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3624 -0.7636 0.3893 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5476 -3.5300 0.3150 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7444 0.5704 2.5483 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0423 -0.7518 -0.7679 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9676 3.6095 2.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2021 4.8464 0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5113 -1.8836 -0.8239 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8054 -1.7894 0.9378 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5725 -1.0498 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1157 0.2530 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2723 0.2129 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 -1.1102 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8893 -1.6559 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9846 -3.0700 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4012 -3.2728 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9088 1.4343 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2069 1.2969 -1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7292 -1.6132 2.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7785 -3.8806 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9373 -1.6400 -1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0310 -0.8909 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2194 -3.6879 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0635 -1.3406 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2571 -1.5214 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0594 1.9589 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5280 2.0557 -1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3510 -2.9129 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9620 -0.1100 2.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1200 -2.2318 3.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0451 -2.3291 1.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9011 1.4680 -2.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4193 2.1773 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8292 3.1051 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2976 3.2017 -1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4484 3.7263 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8076 2.5192 -2.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3260 3.2284 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0200 3.3995 -1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6391 -0.4539 1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3636 -3.7729 -0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0647 3.1283 3.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8009 5.4199 -0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2979 -3.8483 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8650 -4.9609 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0262 0.1878 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3062 -4.7719 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9316 -2.2757 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5824 1.4801 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4199 1.6583 -2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4263 0.3775 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6329 0.0396 3.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1473 -1.7878 3.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7773 -2.0965 4.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9549 -3.3082 3.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5700 -1.8723 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7307 -2.2992 2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8712 -3.3821 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7442 0.8002 -3.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9002 2.0568 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7487 3.6305 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3470 2.6536 -3.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4940 3.9114 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7265 4.2175 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9683 1.5039 2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8213 0.1308 2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7955 -1.3690 2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5537 0.1442 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2833 -4.2617 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6264 -2.8319 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8500 -4.4356 -1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0467 3.6319 4.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0146 3.3543 2.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9739 2.0496 3.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0461 5.7718 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5224 4.7369 -1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3624 6.3006 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 25 1 0 0 0 0
2 40 1 0 0 0 0
3 28 1 0 0 0 0
3 41 1 0 0 0 0
4 29 1 0 0 0 0
4 65 1 0 0 0 0
5 24 2 0 0 0 0
6 34 1 0 0 0 0
6 42 1 0 0 0 0
7 36 1 0 0 0 0
7 43 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
9 19 1 0 0 0 0
9 24 1 0 0 0 0
9 48 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 17 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 22 2 0 0 0 0
15 20 1 0 0 0 0
15 23 2 0 0 0 0
16 20 2 0 0 0 0
16 44 1 0 0 0 0
17 26 2 0 0 0 0
17 27 1 0 0 0 0
18 32 2 0 0 0 0
18 33 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 46 1 0 0 0 0
23 28 1 0 0 0 0
23 47 1 0 0 0 0
25 28 2 0 0 0 0
26 34 1 0 0 0 0
26 49 1 0 0 0 0
27 35 2 0 0 0 0
27 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 37 1 0 0 0 0
32 59 1 0 0 0 0
33 38 2 0 0 0 0
33 60 1 0 0 0 0
34 36 2 0 0 0 0
35 36 1 0 0 0 0
35 61 1 0 0 0 0
37 39 2 0 0 0 0
37 62 1 0 0 0 0
38 39 1 0 0 0 0
38 63 1 0 0 0 0
39 64 1 0 0 0 0
40 66 1 0 0 0 0
40 67 1 0 0 0 0
40 68 1 0 0 0 0
41 69 1 0 0 0 0
41 70 1 0 0 0 0
41 71 1 0 0 0 0
42 72 1 0 0 0 0
42 73 1 0 0 0 0
42 74 1 0 0 0 0
43 75 1 0 0 0 0
43 76 1 0 0 0 0
43 77 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-(1-hydroxy-2-methylpropan-2-yl)-2-oxoacetamide
4.2 InChl
InChI=1S/C34H34N2O7/c1-34(2,19-37)35-33(39)32(38)31-28(20-10-8-7-9-11-20)29(22-12-13-24(40-3)25(17-22)41-4)30-23-18-27(43-6)26(42-5)16-21(23)14-15-36(30)31/h7-18,37H,19H2,1-6H3,(H,35,39)
4.3 InChlKey
VIVWZBAVWLXUEZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(CO)NC(=O)C(=O)C1=C(C(=C2N1C=CC3=CC(=C(C=C32)OC)OC)C4=CC(=C(C=C4)OC)OC)C5=CC=CC=C5
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
