3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 95 0 1 0 0 0 0 0999 V2000
6.5746 1.1521 1.1617 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.2744 -1.0618 0.5685 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2393 -1.9759 -2.0993 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0141 -3.6808 0.4648 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2081 4.2966 0.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4754 -5.8815 0.2248 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3021 5.5901 -0.3765 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6526 0.3049 0.5838 N 0 3 1 0 0 0 0 0 0 0 0 0
-4.5637 -0.8864 0.8738 N 0 0 1 0 0 0 0 0 0 0 0 0
4.2230 0.8280 0.8259 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9242 0.2359 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1937 -0.0017 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9066 -0.5786 -1.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4972 -0.5608 -1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1155 2.3480 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8476 -1.0483 1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1120 -0.8225 0.5444 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9200 -0.2097 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3853 -2.1706 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4893 -1.2230 -1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7314 2.9437 0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9416 -0.9199 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1234 -3.3643 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0354 -2.1908 1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6209 -3.2983 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2093 -1.3778 -1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9701 -0.0652 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9744 -2.2469 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4708 -4.5989 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9557 0.1470 1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3337 -3.4934 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0370 3.2603 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1109 3.1555 1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0598 1.4387 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0815 -4.6621 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7308 3.7392 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7989 3.6289 1.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1024 3.8838 0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0822 2.1500 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1037 2.1455 -1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1408 3.5464 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1762 3.5360 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6043 -2.4129 -3.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2004 4.2373 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5898 -3.8377 1.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1328 -6.3675 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6715 6.3697 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0765 0.6978 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9362 -0.1698 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9555 1.2707 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2392 -1.6249 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9146 -0.2348 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7687 2.9185 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5039 2.5506 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6790 -0.9317 2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1474 -1.7663 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8810 -1.3525 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5979 -0.2852 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6900 0.1804 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7768 -1.6193 -2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1306 -2.1833 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6529 -2.4032 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0081 -3.1171 -0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0387 -4.2485 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7172 -0.4381 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0074 -0.2807 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0503 -5.5158 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7087 1.1501 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4717 0.0019 2.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0409 0.1369 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5040 3.1144 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6369 2.9262 2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2079 3.9692 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3180 3.7646 2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2770 1.6025 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8739 1.6187 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0020 4.0666 -1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2920 -2.8481 -3.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3579 -3.2068 -3.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9086 -1.5752 -4.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6775 -3.8580 1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2663 -4.7806 2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3207 -3.0001 2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3621 -7.3355 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5563 -5.6804 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0330 -6.5053 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8411 7.4261 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5929 6.1848 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1046 6.1471 -2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
2 22 1 0 0 0 0
2 28 1 0 0 0 0
3 26 1 0 0 0 0
3 43 1 0 0 0 0
4 31 1 0 0 0 0
4 45 1 0 0 0 0
5 38 1 0 0 0 0
5 41 1 0 0 0 0
6 35 1 0 0 0 0
6 46 1 0 0 0 0
7 44 1 0 0 0 0
7 47 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
9 24 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 48 1 0 0 0 0
11 13 1 0 0 0 0
11 49 1 0 0 0 0
11 50 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 14 1 0 0 0 0
13 51 1 0 0 0 0
13 52 1 0 0 0 0
14 20 2 0 0 0 0
15 21 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
16 57 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
17 58 1 0 0 0 0
18 22 1 0 0 0 0
18 59 1 0 0 0 0
19 23 1 0 0 0 0
19 28 2 0 0 0 0
20 26 1 0 0 0 0
20 60 1 0 0 0 0
21 32 2 0 0 0 0
21 33 1 0 0 0 0
22 26 2 0 0 0 0
23 25 1 0 0 0 0
23 29 2 0 0 0 0
24 25 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
27 34 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 31 1 0 0 0 0
29 35 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 35 2 0 0 0 0
32 36 1 0 0 0 0
32 71 1 0 0 0 0
33 37 2 0 0 0 0
33 72 1 0 0 0 0
34 39 2 0 0 0 0
34 40 1 0 0 0 0
36 38 2 0 0 0 0
36 73 1 0 0 0 0
37 38 1 0 0 0 0
37 74 1 0 0 0 0
39 41 1 0 0 0 0
39 75 1 0 0 0 0
40 42 2 0 0 0 0
40 76 1 0 0 0 0
41 44 2 0 0 0 0
42 44 1 0 0 0 0
42 77 1 0 0 0 0
43 78 1 0 0 0 0
43 79 1 0 0 0 0
43 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
M CHG 2 1 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
(1S,14R)-9,20,21,25-tetramethoxy-15,30-dimethyl-30-oxido-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
4.2 InChl
InChI=1S/C38H42N2O7/c1-39-15-13-26-21-35(44-5)37(45-6)38-36(26)29(39)17-24-9-12-31(42-3)33(19-24)46-27-10-7-23(8-11-27)18-30-28-22-34(47-38)32(43-4)20-25(28)14-16-40(30,2)41/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+,40?/m1/s1
4.3 InChlKey
XOKSQIGOCSEXEF-HMRFYLJESA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C=C7CC[N+]6(C)[O-])OC)O3)C=C5)OC)OC
4.5 lsomeric SMILES
CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C=C7CC[N+]6(C)[O-])OC)O3)C=C5)OC)OC
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
