3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
0.4702 -0.4587 0.5188 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0962 4.4139 0.1159 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1188 0.3294 -2.2977 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1060 0.2114 2.6350 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6666 -4.3503 0.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9389 0.3837 -1.2366 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3561 1.1868 0.9006 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0468 0.8335 0.1043 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4850 0.5259 0.0842 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5121 2.7184 1.1313 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9974 1.9856 0.1066 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3903 3.3060 -0.4511 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5619 0.5025 -1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 3.4781 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8850 -0.8370 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8724 3.1025 1.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2829 1.6883 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8799 4.2178 -0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1820 -1.3195 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9097 -0.6543 1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4995 1.6640 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7705 1.4000 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0856 -2.1312 2.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4255 0.0559 -0.4554 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3800 -0.9951 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1649 -2.0829 -1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4531 -2.6510 1.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5246 -1.1289 -0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4613 -3.1640 0.1805 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9376 -2.4531 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8638 -3.5420 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8079 -0.0540 -1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5827 -1.4424 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3677 -2.5300 -1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5766 -2.2097 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3363 0.7374 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3649 1.1669 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7922 2.9899 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2849 2.1714 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5226 3.3520 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5043 0.1681 -2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0090 -0.7758 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1019 -1.5882 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7034 2.9728 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0847 2.4988 2.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8694 4.1539 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2128 1.5199 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4934 4.7213 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9354 4.3433 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7696 5.2244 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5996 1.8435 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5856 1.4260 -1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4633 2.2232 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9841 -2.2565 3.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2547 -2.6904 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5609 0.0418 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3965 -0.3954 1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2296 -2.3412 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1946 -1.8589 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7254 -3.4832 2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5097 -1.2416 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5006 -0.8976 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0041 -2.4271 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8564 -2.8213 -0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1799 -2.2966 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7816 -3.8503 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2134 -4.4363 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3242 -0.9646 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7346 -0.0683 -2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4378 0.7955 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5240 -1.1924 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3631 -3.1280 -2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5131 -2.5578 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6423 -4.6154 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 50 1 0 0 0 0
3 13 2 0 0 0 0
4 20 2 0 0 0 0
5 29 1 0 0 0 0
5 74 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 36 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 15 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 21 2 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 27 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 28 1 0 0 0 0
24 32 1 0 0 0 0
24 56 1 0 0 0 0
25 33 1 0 0 0 0
25 57 1 0 0 0 0
26 34 2 0 0 0 0
26 58 1 0 0 0 0
27 29 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 30 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
30 31 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 35 2 0 0 0 0
33 71 1 0 0 0 0
34 35 1 0 0 0 0
34 72 1 0 0 0 0
35 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,6R,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicos-12-ene-3,21-dione
4.2 InChl
InChI=1S/C29H39NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14,18-19,22-24,26-27,31,33H,3,7,9-10,13,15-17H2,1-2H3,(H,30,34)/b14-8+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1
4.3 InChlKey
WIULKAASLBZREV-RXPQEOCGSA-N
4.4 Canonical SMILES
CC1CCCC(CCC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O)O
4.5 lsomeric SMILES
C[C@@H]1CCC[C@H](CCC(=O)O[C@]23[C@@H](/C=C/C1)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)CC4=CC=CC=C4)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
