3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 0 0 0 0 0 0999 V2000
3.1477 2.6186 -0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2075 0.3598 0.4793 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7712 2.6489 0.1676 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5770 -0.3469 -0.7030 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4141 2.1712 -0.7001 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2566 -3.5329 -0.0431 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9758 1.6075 1.3548 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0487 -1.5792 -0.5598 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6002 0.9572 0.4354 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8909 -3.4486 0.2834 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0435 0.1737 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8034 -1.0115 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5731 0.0710 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9494 -1.1949 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2060 -0.9651 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2227 -2.2813 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7375 1.3968 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7665 -2.4197 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8538 0.2743 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1230 1.4466 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7362 1.1905 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4368 -1.3334 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9217 -2.1577 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2323 -0.2049 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6469 1.0552 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2256 -3.3549 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2920 -0.9837 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6980 -0.4601 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0269 3.1236 -1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0028 0.3277 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9191 3.2883 1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9752 0.8127 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6208 2.6294 -2.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7332 -1.2606 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0457 -0.7883 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2877 1.2848 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3229 0.4843 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6810 -2.8663 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7967 2.2681 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0656 2.2137 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8953 -2.3189 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9975 -2.1763 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7441 -4.3002 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8173 -0.8013 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2805 -2.0673 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2958 3.9371 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6982 2.3525 -2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9881 3.5293 -1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8054 -0.5756 -1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0554 0.3269 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8146 1.2158 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4438 4.2351 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5122 2.6680 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9414 3.5002 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4604 -2.2397 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2544 3.5197 -1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6670 2.8978 -2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1282 1.8644 -2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4439 2.2812 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3522 2.4518 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6007 -3.3572 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2558 -3.4951 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0251 -2.7919 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8692 2.4810 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2892 3.0271 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5210 2.3239 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 29 1 0 0 0 0
2 19 1 0 0 0 0
2 30 1 0 0 0 0
3 20 1 0 0 0 0
3 31 1 0 0 0 0
4 24 1 0 0 0 0
4 27 1 0 0 0 0
5 25 1 0 0 0 0
5 33 1 0 0 0 0
6 18 2 0 0 0 0
7 32 1 0 0 0 0
7 60 1 0 0 0 0
8 35 1 0 0 0 0
8 38 1 0 0 0 0
9 37 1 0 0 0 0
9 39 1 0 0 0 0
10 16 2 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 21 2 0 0 0 0
14 18 1 0 0 0 0
14 22 2 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
19 20 2 0 0 0 0
21 25 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 26 2 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
26 43 1 0 0 0 0
27 28 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 32 1 0 0 0 0
28 34 2 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 36 2 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
34 35 1 0 0 0 0
34 55 1 0 0 0 0
35 37 2 0 0 0 0
36 37 1 0 0 0 0
36 59 1 0 0 0 0
38 61 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
39 64 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(2-hydroxy-4,5-dimethoxyphenyl)methoxy]-4,14,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
4.2 InChl
InChI=1S/C29H27NO9/c1-33-19-9-14(18(31)12-21(19)35-3)13-39-22-11-17-16(10-20(22)34-2)24-23-15(7-8-30-25(23)26(17)32)27(36-4)29(38-6)28(24)37-5/h7-12,31H,13H2,1-6H3
4.3 InChlKey
LHTZHKQWUHDJDX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C(=C1)COC2=C(C=C3C(=C2)C(=O)C4=NC=CC5=C4C3=C(C(=C5OC)OC)OC)OC)O)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
