3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
0.2024 3.5569 1.3703 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 3.4805 -1.2271 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5976 -2.4543 0.7718 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0912 -1.2782 -2.3052 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7243 -1.7577 1.5859 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8192 -0.7569 -1.1204 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2579 -0.1778 -0.1055 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9282 0.0565 0.9102 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8653 1.4276 1.6321 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9664 1.1731 -0.5026 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7174 2.6679 0.6976 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2309 -0.1788 0.1250 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0840 2.2974 -0.6674 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2893 -1.2580 0.3893 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4567 -0.8023 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9731 1.5738 2.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1988 -1.1128 0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9922 3.4941 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8548 1.0672 -1.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1570 -0.8156 1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5742 -1.0645 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1936 1.1485 -1.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4786 -0.9922 1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1721 1.3169 -0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4733 -1.7692 0.8674 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2970 0.2548 -0.6041 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7902 -1.2093 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5141 -0.1485 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9088 -1.9361 -0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0728 -3.2501 0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2475 0.4187 -1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7891 -0.1041 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1837 -1.8917 -1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1238 -0.9757 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8638 -0.7070 1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0574 1.3861 2.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5995 1.4870 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7238 0.7629 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8555 1.9629 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9144 -1.5436 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4730 -1.0694 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9676 1.6260 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8236 2.4766 3.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9632 0.7227 3.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2844 -0.8403 1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8279 -2.1468 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7814 4.3956 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4085 3.8649 1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7668 2.9273 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3350 0.9626 -2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1994 3.8212 2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6464 -0.2731 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2308 4.0509 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2464 -3.0789 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6312 1.0996 -2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8904 -0.5497 2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6331 2.3073 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6691 1.3474 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8961 0.4644 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9400 -1.3482 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5883 -1.8454 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2655 0.5372 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1890 -2.6592 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8162 -3.6668 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2258 -3.4051 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9111 -3.8496 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7696 0.1330 -2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1344 -0.2121 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5923 1.4543 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5210 0.6094 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4449 -2.5712 -2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5871 -2.1975 2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1165 -0.9413 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 51 1 0 0 0 0
2 13 1 0 0 0 0
2 53 1 0 0 0 0
3 14 1 0 0 0 0
3 54 1 0 0 0 0
4 15 2 0 0 0 0
5 25 1 0 0 0 0
5 72 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
12 17 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
14 20 1 0 0 0 0
14 40 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 22 2 0 0 0 0
19 50 1 0 0 0 0
20 23 2 0 0 0 0
20 52 1 0 0 0 0
21 28 2 0 0 0 0
21 29 1 0 0 0 0
22 24 1 0 0 0 0
22 55 1 0 0 0 0
23 25 1 0 0 0 0
23 56 1 0 0 0 0
24 26 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 27 1 0 0 0 0
25 30 1 0 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 32 1 0 0 0 0
28 62 1 0 0 0 0
29 33 2 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 34 2 0 0 0 0
32 70 1 0 0 0 0
33 34 1 0 0 0 0
33 71 1 0 0 0 0
34 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,3Z,5R,7S,9Z,11R,12S,13R,14S,15R,16S)-16-benzyl-2,5,12,13-tetrahydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one
4.2 InChl
InChI=1S/C28H39NO5/c1-17-9-8-12-20-24(31)27(4,34)18(2)23-21(15-19-10-6-5-7-11-19)29-25(32)28(20,23)22(30)13-14-26(3,33)16-17/h5-8,10-14,17-18,20-24,30-31,33-34H,9,15-16H2,1-4H3,(H,29,32)/b12-8-,14-13-/t17-,18-,20-,21-,22+,23-,24-,26-,27+,28+/m0/s1
4.3 InChlKey
KPQRGEZMOJERCR-IIMDGTFYSA-N
4.4 Canonical SMILES
CC1CC=CC2C(C(C(C3C2(C(C=CC(C1)(C)O)O)C(=O)NC3CC4=CC=CC=C4)C)(C)O)O
4.5 lsomeric SMILES
C[C@H]1C/C=C\[C@H]2[C@@H]([C@]([C@H]([C@@H]3[C@@]2([C@@H](/C=C\[C@](C1)(C)O)O)C(=O)N[C@H]3CC4=CC=CC=C4)C)(C)O)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
