3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 87 0 1 0 0 0 0 0999 V2000
-1.0370 -0.3629 -0.5045 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0485 -1.2436 2.3414 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0607 -1.2938 3.6545 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7688 -3.1717 -0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9123 3.5592 1.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1240 4.7889 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7089 0.7944 -2.2498 N 0 0 2 0 0 0 0 0 0 0 0 0
4.5317 -2.7343 -1.0689 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.4034 0.8585 -1.5461 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3501 0.1215 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6889 -1.5794 -0.6828 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5320 0.0423 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7865 0.0988 -1.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8247 0.4740 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2217 -2.0014 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1186 2.3790 -1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3539 -3.8658 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8749 -3.3467 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9340 -4.4177 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1444 -0.4009 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1206 -0.8599 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4960 -0.4338 1.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1318 -0.8272 1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2023 -1.0435 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5755 0.3040 -3.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1345 -1.4003 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2783 -0.8411 2.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7772 2.7225 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5233 -3.7090 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9366 -2.4047 -1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4803 -2.7420 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1186 0.6489 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6444 -1.5478 3.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6751 3.0444 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6149 2.7048 -1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0181 1.4107 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2166 1.3026 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0004 2.7920 0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4331 3.3166 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6292 2.9829 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7223 3.2642 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2151 2.6893 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1068 3.4383 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4267 -3.5103 -1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6259 0.4309 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7459 -0.8773 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6733 -0.9900 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7483 0.3675 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6700 -0.0386 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9652 1.5524 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9067 2.8379 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1798 2.8878 -2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5460 -3.5756 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0562 -4.6746 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7296 -5.0998 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 -4.9986 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1328 -1.1439 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4849 -1.1583 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3927 -0.4757 2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4499 -0.0040 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2345 -0.7371 -3.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8636 0.9181 -4.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5320 0.3693 -4.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2555 -4.7555 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0417 -1.5416 -1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4480 -3.2394 -1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4722 -2.1944 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1566 -0.9393 4.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4703 -2.6062 3.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5637 3.0709 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6705 2.4668 -2.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1651 0.9256 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0831 0.7328 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3744 3.5564 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5104 2.9722 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0814 3.1771 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4285 -2.6590 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4624 -3.7734 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9419 -4.3721 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2776 5.1455 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 26 1 0 0 0 0
2 23 1 0 0 0 0
2 33 1 0 0 0 0
3 27 1 0 0 0 0
3 33 1 0 0 0 0
4 31 1 0 0 0 0
4 44 1 0 0 0 0
5 38 1 0 0 0 0
5 41 1 0 0 0 0
6 43 1 0 0 0 0
6 80 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 45 1 0 0 0 0
10 12 1 0 0 0 0
10 20 2 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
11 46 1 0 0 0 0
12 14 1 0 0 0 0
12 22 2 0 0 0 0
13 14 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 18 1 0 0 0 0
15 24 2 0 0 0 0
16 28 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 19 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 19 1 0 0 0 0
18 29 2 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 23 1 0 0 0 0
21 32 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 27 1 0 0 0 0
22 59 1 0 0 0 0
23 27 2 0 0 0 0
24 26 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 31 2 0 0 0 0
28 34 2 0 0 0 0
28 35 1 0 0 0 0
29 31 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
32 36 2 0 0 0 0
32 37 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 39 1 0 0 0 0
34 70 1 0 0 0 0
35 40 2 0 0 0 0
35 71 1 0 0 0 0
36 38 1 0 0 0 0
36 72 1 0 0 0 0
37 42 2 0 0 0 0
37 73 1 0 0 0 0
38 43 2 0 0 0 0
39 41 2 0 0 0 0
39 74 1 0 0 0 0
40 41 1 0 0 0 0
40 75 1 0 0 0 0
42 43 1 0 0 0 0
42 76 1 0 0 0 0
44 77 1 0 0 0 0
44 78 1 0 0 0 0
44 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(14S,27R)-33-methoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaen-22-ol
4.2 InChl
InChI=1S/C36H36N2O6/c1-37-12-10-23-17-31(40-3)32-19-26(23)27(37)15-22-6-9-29(39)30(16-22)43-25-7-4-21(5-8-25)14-28-34-24(11-13-38(28)2)18-33-35(36(34)44-32)42-20-41-33/h4-9,16-19,27-28,39H,10-15,20H2,1-3H3/t27-,28+/m1/s1
4.3 InChlKey
VQAWRQZAAIQXHM-IZLXSDGUSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(C=C8CCN7C)OC)O4)O)OCO3
4.5 lsomeric SMILES
CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@@H]7C8=CC(=C(C=C8CCN7C)OC)O4)O)OCO3
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白屈菜 |
Chelidonii Herba |
- |
| 白药子 |
Radix Stephaniae Cepharanthae. |
- |
7. 相关靶点
8. 相关疾病
