3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 85 0 1 0 0 0 0 0999 V2000
3.0681 0.6727 2.2690 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5885 3.7652 -1.8568 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5117 1.7693 0.3305 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3582 0.1515 -1.7654 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9795 2.2978 -0.1464 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5763 2.1057 0.5283 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3190 0.1000 2.8285 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3940 -1.2782 -2.3313 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2263 1.9181 1.2776 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8352 0.6259 -0.5902 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3416 0.7337 1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3662 2.0891 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5865 0.1113 0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6959 1.4652 1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9266 3.0861 2.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0862 -1.0269 1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8616 3.1349 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1913 3.3257 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5134 -0.9929 2.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3122 0.5011 -0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9945 1.7794 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9697 -2.0866 1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7898 -1.9481 3.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2475 1.1981 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7371 -0.3108 -1.9531 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5091 1.3167 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2545 -3.0505 2.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6740 -2.9789 3.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6078 1.0835 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8307 0.0738 -1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0973 -0.4256 -2.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0327 0.2716 -1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2401 -1.2686 -1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6932 0.0352 -2.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3218 -2.0969 -1.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3069 -1.8603 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4176 -3.4929 -1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9222 -1.1564 -1.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0264 1.1090 1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4153 -3.2555 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4840 -4.0572 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3936 -1.0373 -1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0595 -2.3969 -1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2430 0.0115 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3875 2.3907 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0216 2.7893 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1682 2.8290 3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1342 3.3616 2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4983 3.9852 1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8832 0.3586 3.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9299 3.5839 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1351 4.1443 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5396 2.6730 0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1921 0.9988 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4322 -2.1756 0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3312 -1.8954 4.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9359 1.8305 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0197 -0.8585 -2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3985 2.1079 -1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5879 1.1322 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9360 -3.8640 1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9075 -3.7369 4.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4126 -1.0555 -3.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0696 0.8214 -2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6059 -1.6010 -2.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0407 -1.2504 0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6929 -4.1179 -2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4027 -1.7605 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8131 -1.6443 -2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7745 1.7591 1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2249 0.9282 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5046 0.1632 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2358 -3.7174 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5872 -5.1387 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4952 -0.4944 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9115 -0.4297 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0017 -2.9418 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5824 -3.0043 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1159 -2.2813 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 17 2 0 0 0 0
3 29 1 0 0 0 0
3 39 1 0 0 0 0
4 32 1 0 0 0 0
4 38 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
7 50 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
8 65 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
10 44 1 0 0 0 0
11 13 2 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 16 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 19 1 0 0 0 0
16 22 2 0 0 0 0
17 18 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 27 1 0 0 0 0
22 55 1 0 0 0 0
23 28 1 0 0 0 0
23 56 1 0 0 0 0
24 29 1 0 0 0 0
24 57 1 0 0 0 0
25 31 2 0 0 0 0
25 58 1 0 0 0 0
26 30 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 28 2 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
29 32 2 0 0 0 0
30 33 1 0 0 0 0
30 34 2 0 0 0 0
31 32 1 0 0 0 0
31 63 1 0 0 0 0
33 35 1 0 0 0 0
33 36 2 0 0 0 0
34 64 1 0 0 0 0
35 37 2 0 0 0 0
36 40 1 0 0 0 0
36 66 1 0 0 0 0
37 41 1 0 0 0 0
37 67 1 0 0 0 0
38 42 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
39 72 1 0 0 0 0
40 41 2 0 0 0 0
40 73 1 0 0 0 0
41 74 1 0 0 0 0
42 43 1 0 0 0 0
42 75 1 0 0 0 0
42 76 1 0 0 0 0
43 77 1 0 0 0 0
43 78 1 0 0 0 0
43 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-4-[2-(1H-indol-3-yl)ethyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
4.2 InChl
InChI=1S/C35H36N4O4/c1-4-17-43-29-14-13-22(18-30(29)42-3)26-20-39-31(40)21-38(16-15-23-19-36-27-11-7-5-9-24(23)27)34(41)35(39,2)33-32(26)25-10-6-8-12-28(25)37-33/h5-14,18-19,26,36-37H,4,15-17,20-21H2,1-3H3/t26?,35-/m0/s1
4.3 InChlKey
JMAMVVBOIVRENY-KYCPNWFMSA-N
4.4 Canonical SMILES
CCCOC1=C(C=C(C=C1)C2CN3C(=O)CN(C(=O)[C@@]3(C4=C2C5=CC=CC=C5N4)C)CCC6=CNC7=CC=CC=C76)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
