3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 74 0 1 0 0 0 0 0999 V2000
0.3734 1.9697 -0.8991 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6955 0.5716 2.1689 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0066 -3.2497 -2.1564 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8847 0.1420 1.6396 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8198 3.7388 -1.3654 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0789 -0.3737 2.5418 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0561 2.2195 2.3341 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1844 -3.7116 -0.2131 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7824 -1.9984 1.3401 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1614 0.8036 -0.1881 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9637 0.3015 0.8042 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2825 -0.3534 -1.2690 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0508 -1.1674 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3824 -1.5112 -0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1267 1.1027 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4824 1.1825 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7089 2.0276 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6706 -0.5636 -1.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4762 -2.9037 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8063 -3.2269 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4550 1.0475 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4507 -5.1199 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5338 -4.3522 1.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1927 0.2251 1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9727 2.4839 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8739 -5.5816 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5837 2.9259 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5503 -1.4534 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0620 0.1340 -2.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3584 1.9414 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9246 2.8760 -0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3942 0.5694 1.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1740 2.8283 1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8847 1.8712 1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8261 -1.6465 -1.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3380 -0.0591 -3.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2200 -0.9494 -2.9035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8502 0.5360 3.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3173 4.6626 -2.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2496 2.0611 1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3705 -0.1156 -2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2130 -0.1801 2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2634 -5.2176 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5668 -5.6388 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5954 -4.2898 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4202 -4.3147 2.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8027 -0.7774 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4503 3.2577 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5356 -6.4517 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9862 -5.8512 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1791 3.6196 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2682 -2.0469 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3851 0.8327 -3.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4069 1.9138 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5502 3.8443 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5097 -2.3465 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6451 0.4841 -4.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2129 -1.1010 -3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6922 0.0609 3.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9241 0.1839 3.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9370 1.6214 3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8642 0.0440 2.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5879 5.3493 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9207 4.1487 -3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1635 5.2700 -2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3740 1.0206 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2319 2.7191 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0993 2.3391 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 11 1 0 0 0 0
2 42 1 0 0 0 0
3 19 2 0 0 0 0
4 21 1 0 0 0 0
4 38 1 0 0 0 0
5 31 1 0 0 0 0
5 39 1 0 0 0 0
6 32 1 0 0 0 0
6 62 1 0 0 0 0
7 34 1 0 0 0 0
7 40 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 20 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 41 1 0 0 0 0
13 14 2 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 21 1 0 0 0 0
16 24 2 0 0 0 0
16 25 1 0 0 0 0
17 27 1 0 0 0 0
18 28 2 0 0 0 0
18 29 1 0 0 0 0
20 23 1 0 0 0 0
21 30 2 0 0 0 0
22 26 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 26 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 32 1 0 0 0 0
24 47 1 0 0 0 0
25 33 2 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 31 2 0 0 0 0
27 51 1 0 0 0 0
28 35 1 0 0 0 0
28 52 1 0 0 0 0
29 36 2 0 0 0 0
29 53 1 0 0 0 0
30 31 1 0 0 0 0
30 54 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 55 1 0 0 0 0
35 37 2 0 0 0 0
35 56 1 0 0 0 0
36 37 1 0 0 0 0
36 57 1 0 0 0 0
37 58 1 0 0 0 0
38 59 1 0 0 0 0
38 60 1 0 0 0 0
38 61 1 0 0 0 0
39 63 1 0 0 0 0
39 64 1 0 0 0 0
39 65 1 0 0 0 0
40 66 1 0 0 0 0
40 67 1 0 0 0 0
40 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,10R,11R)-2-hydroxy-10-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one
4.2 InChl
InChI=1S/C31H28N2O7/c1-37-19-15-22(39-3)27-23(16-19)40-31(18-11-12-21(38-2)20(34)14-18)26(17-8-5-4-6-9-17)25-28(30(27,31)36)32-24-10-7-13-33(24)29(25)35/h4-6,8-9,11-12,14-16,26,34,36H,7,10,13H2,1-3H3/t26-,30+,31+/m1/s1
4.3 InChlKey
AUJMBFPBXOTPLC-JZRGNDHQSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C23C(C4=C(C2(C5=C(O3)C=C(C=C5OC)OC)O)N=C6CCCN6C4=O)C7=CC=CC=C7)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)[C@]23[C@@H](C4=C([C@]2(C5=C(O3)C=C(C=C5OC)OC)O)N=C6CCCN6C4=O)C7=CC=CC=C7)O
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
