3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 98 0 1 0 0 0 0 0999 V2000
-0.7535 0.1781 0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8423 -0.7787 -1.8586 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1666 -1.5338 -2.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6850 -1.9969 -3.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7946 -1.4065 2.1874 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3376 3.2006 0.4451 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7360 3.4517 -1.9090 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1675 2.1005 1.9878 N 0 0 1 0 0 0 0 0 0 0 0 0
3.6143 -4.0285 0.1024 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.9213 1.7017 1.2756 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1098 0.6623 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3139 -2.5851 -0.0541 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4029 0.3620 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2850 1.1704 1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5947 0.9766 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9228 -2.2860 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3382 3.0284 0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5502 -4.4448 1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3927 -3.0778 1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1193 -4.3056 2.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0291 -0.0416 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3675 -1.6382 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 -0.5208 -1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1687 -1.2102 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9115 2.3748 3.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0873 -0.9250 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2195 -0.9224 -1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8313 3.0873 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1338 -2.7715 2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4986 -1.1530 -1.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8599 -4.4445 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4527 -0.2785 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6010 -1.6909 1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0590 3.0815 1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1856 3.1673 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8561 0.8426 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1364 -0.1268 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9253 2.0857 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3333 3.1244 1.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2073 3.1996 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9611 3.1563 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2326 1.1250 -1.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6336 2.2369 -1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3247 0.0679 -2.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5794 -0.8506 -3.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9053 -3.3722 -2.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2160 -2.2625 3.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8437 4.2706 -1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2377 1.2506 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2647 -2.3994 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1783 1.5830 2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0639 0.2080 2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8391 1.9308 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4729 0.3256 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6260 3.8862 1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7797 3.2386 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2423 -3.8626 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8473 -5.4957 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1432 -4.3096 3.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5397 -5.1807 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3761 -2.0622 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1743 -1.5151 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5568 -0.5931 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1271 3.1293 3.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6074 1.4719 3.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8087 2.7794 3.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2109 -3.4276 2.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7515 -4.0977 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9099 -4.0888 -1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9080 -5.5384 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5408 3.0407 2.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7632 3.1895 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3314 0.7433 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6064 -0.9852 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9180 3.1162 2.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6894 3.2581 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7762 1.2234 -2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7014 -0.0276 -3.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3503 1.1118 -2.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3425 -0.2435 -3.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2286 0.1421 -2.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2953 -0.7615 -4.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2789 -1.4335 -3.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8129 -3.4944 -2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0454 -3.7922 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0326 -3.9145 -3.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5366 -2.2108 4.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3819 -3.2879 2.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1855 -1.8874 3.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7809 5.2065 -2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7870 3.7746 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8116 4.5014 -0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 26 1 0 0 0 0
2 23 1 0 0 0 0
2 44 1 0 0 0 0
3 27 1 0 0 0 0
3 45 1 0 0 0 0
4 30 1 0 0 0 0
4 46 1 0 0 0 0
5 33 1 0 0 0 0
5 47 1 0 0 0 0
6 38 1 0 0 0 0
6 41 1 0 0 0 0
7 43 1 0 0 0 0
7 48 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 49 1 0 0 0 0
11 13 2 0 0 0 0
11 21 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
12 50 1 0 0 0 0
13 15 1 0 0 0 0
13 23 1 0 0 0 0
14 15 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 19 1 0 0 0 0
16 24 2 0 0 0 0
17 28 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
18 20 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
19 20 1 0 0 0 0
19 29 2 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 27 2 0 0 0 0
22 32 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 30 2 0 0 0 0
24 26 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 33 2 0 0 0 0
27 30 1 0 0 0 0
28 34 2 0 0 0 0
28 35 1 0 0 0 0
29 33 1 0 0 0 0
29 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 36 2 0 0 0 0
32 37 1 0 0 0 0
34 39 1 0 0 0 0
34 71 1 0 0 0 0
35 40 2 0 0 0 0
35 72 1 0 0 0 0
36 38 1 0 0 0 0
36 73 1 0 0 0 0
37 42 2 0 0 0 0
37 74 1 0 0 0 0
38 43 2 0 0 0 0
39 41 2 0 0 0 0
39 75 1 0 0 0 0
40 41 1 0 0 0 0
40 76 1 0 0 0 0
42 43 1 0 0 0 0
42 77 1 0 0 0 0
44 78 1 0 0 0 0
44 79 1 0 0 0 0
44 80 1 0 0 0 0
45 81 1 0 0 0 0
45 82 1 0 0 0 0
45 83 1 0 0 0 0
46 84 1 0 0 0 0
46 85 1 0 0 0 0
46 86 1 0 0 0 0
47 87 1 0 0 0 0
47 88 1 0 0 0 0
47 89 1 0 0 0 0
48 90 1 0 0 0 0
48 91 1 0 0 0 0
48 92 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,19,20,21,25-pentamethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18(33),19,21,24,26,31-dodecaene
4.2 InChl
InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)19-24-10-13-31(42-3)33(20-24)47-26-11-8-23(9-12-26)18-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3
4.3 InChlKey
HKAAPKXOAPZXLY-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)C=C5)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
