3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 67 0 1 0 0 0 0 0999 V2000
-5.9859 -0.0688 0.3513 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5809 2.5834 1.1606 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0695 -1.5769 -1.9753 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6537 2.8453 -1.1870 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6994 -3.6854 2.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2827 -1.0886 0.6883 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4025 -1.0210 -0.7170 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1472 1.3546 -0.4066 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6349 -0.0942 -0.1114 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2172 2.3154 0.8176 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4901 -1.0431 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9112 1.9942 -1.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4991 1.8461 2.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3189 -1.6058 -1.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9766 -1.4405 -0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7325 -1.3488 -2.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0017 1.7048 2.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2573 -2.7912 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0588 -2.6855 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1424 2.1273 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1877 -1.9942 -0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2437 -3.2280 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4685 -1.8126 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5340 -3.1437 1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6141 -2.3663 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2876 1.9373 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2453 0.4829 -1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8983 1.8464 -0.5041 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6688 -0.6490 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4336 2.1712 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1500 2.2616 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5731 2.0400 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4246 4.1330 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0987 1.2905 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0524 -0.5018 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7965 3.2841 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5895 3.0304 -1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7145 1.4622 -2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9926 1.9985 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9326 0.8948 2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7492 2.5481 2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3126 -2.2466 -2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3826 -0.7550 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0634 -0.9843 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2245 -0.4288 -2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4414 -1.9265 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5135 -1.9360 -2.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2076 -0.9628 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9821 1.7484 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0808 -3.2193 -1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9159 -3.5023 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6007 1.2061 2.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5023 2.6402 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 -3.7570 1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5141 -2.2643 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6570 1.4926 2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3340 0.3537 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9006 0.4174 -2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2078 1.8424 0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0890 -0.6323 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0677 2.4638 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7871 2.6830 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9435 1.7059 1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5385 4.1305 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4438 4.5254 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1772 4.8108 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 48 1 0 0 0 0
2 10 1 0 0 0 0
2 49 1 0 0 0 0
3 21 2 0 0 0 0
4 28 1 0 0 0 0
4 33 1 0 0 0 0
5 24 2 0 0 0 0
6 29 2 0 0 0 0
7 23 1 0 0 0 0
7 29 1 0 0 0 0
7 60 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 2 0 0 0 0
17 52 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
20 26 1 0 0 0 0
20 53 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 54 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
25 55 1 0 0 0 0
26 31 2 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 30 1 0 0 0 0
28 59 1 0 0 0 0
30 32 2 0 0 0 0
30 61 1 0 0 0 0
31 32 1 0 0 0 0
31 62 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,6E,8E,10E,13S,14S,15R,16Z)-13,15-dihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaene-3,22,24-trione
4.2 InChl
InChI=1S/C26H33NO6/c1-17-10-9-11-19-14-20(28)15-22(26(19)32)27-24(30)16-21(33-3)12-7-5-4-6-8-13-23(29)18(2)25(17)31/h4-8,10,12,14-15,18,21,23,25,29,31H,9,11,13,16H2,1-3H3,(H,27,30)/b5-4+,8-6+,12-7+,17-10-/t18-,21-,23-,25-/m0/s1
4.3 InChlKey
KDVQXJCAPWJRKD-OVININAMSA-N
4.4 Canonical SMILES
C[C@H]1[C@H](C/C=C/C=C/C=C/[C@@H](CC(=O)NC2=CC(=O)C=C(C2=O)CC/C=C(\[C@@H]1O)/C)OC)O
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
