3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
1.2465 -1.8017 1.1562 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3516 3.2406 1.7207 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0078 0.2115 -2.5515 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9009 -1.2045 -0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4829 -3.9490 0.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9875 0.1025 -1.3954 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0027 -0.1162 -0.1087 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2574 -0.5681 0.7371 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6518 1.2030 0.4649 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4920 -0.1119 -0.0683 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2122 -0.0461 2.1959 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0200 -1.3150 -0.1705 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3764 2.1473 1.1450 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6120 0.0814 -1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1990 1.4741 2.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6118 -1.1467 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2961 -0.7131 3.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3990 2.0295 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3354 -1.0568 -0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8809 2.2075 3.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8987 -0.5594 -0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6889 2.4011 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5493 -1.0795 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8626 -0.8339 -0.9940 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7752 2.0388 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1378 1.6911 -0.2711 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0833 0.6399 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4644 -3.1434 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8055 0.0161 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1855 -0.5909 -1.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0174 -1.7514 -2.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8168 2.9676 -0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6841 -3.5067 2.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9989 0.5602 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3789 -0.0467 -2.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2856 0.5288 -1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2731 -1.6673 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3627 0.9061 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8719 0.8548 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2568 -0.3681 2.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5225 -2.1023 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0567 2.5662 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5827 0.2961 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3314 -2.0111 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7976 -1.5545 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1221 -0.5227 4.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2844 -1.8004 2.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2980 -0.3478 2.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7811 2.4361 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2755 -0.8562 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8590 3.2924 3.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4815 1.7631 3.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9639 2.8778 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9833 3.0606 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6162 -1.2610 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9178 2.8956 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4709 1.2144 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7867 1.3073 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3420 0.9340 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0565 0.6781 -1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5927 0.0490 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4925 -1.0425 -2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0361 -1.6911 -2.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3202 -1.4917 -3.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8571 -2.8023 -1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2835 3.3897 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8428 2.7537 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8709 3.7331 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5687 -2.9903 3.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8009 -3.2429 3.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8472 -4.5851 2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8022 -2.1497 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7047 1.0089 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6030 -0.0725 -3.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2149 0.9523 -1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 28 1 0 0 0 0
2 13 1 0 0 0 0
2 53 1 0 0 0 0
3 14 2 0 0 0 0
4 24 1 0 0 0 0
4 72 1 0 0 0 0
5 28 2 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 43 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 37 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 38 1 0 0 0 0
10 16 1 0 0 0 0
10 39 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 40 1 0 0 0 0
12 19 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
15 20 2 0 0 0 0
16 21 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 22 2 0 0 0 0
18 49 1 0 0 0 0
19 23 2 3 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 29 2 0 0 0 0
21 30 1 0 0 0 0
22 25 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
24 27 1 0 0 0 0
24 31 1 0 0 0 0
25 26 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 27 1 0 0 0 0
26 32 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 33 1 0 0 0 0
29 34 1 0 0 0 0
29 61 1 0 0 0 0
30 35 2 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 36 2 0 0 0 0
34 73 1 0 0 0 0
35 36 1 0 0 0 0
35 74 1 0 0 0 0
36 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,5R,7S,9Z,11R,12S,14S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
4.2 InChl
InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18-19,23-27,33,35H,3,10,16-17H2,1-2,4-5H3,(H,31,34)/b13-9-,15-14?/t18-,19+,23-,24-,25+,26-,27+,29-,30+/m0/s1
4.3 InChlKey
NAEWXXDGBKTIMN-AMTHUDAFSA-N
4.4 Canonical SMILES
C[C@H]1C/C=C\[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](C=C[C@](C1)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)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
