3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 82 0 1 0 0 0 0 0999 V2000
2.1095 1.7051 -1.8668 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2279 -0.3092 -1.0901 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0121 -1.3989 0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4568 1.7538 1.3971 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9082 -1.7894 -0.7551 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9867 -0.0336 -0.4339 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4631 0.4191 -0.8739 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9676 1.2290 -0.5143 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9206 1.5975 0.1039 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5241 -1.2221 -1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4039 2.4751 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0686 2.8352 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6318 -0.4761 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3888 0.8340 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8972 -0.5251 -0.5799 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4820 1.6491 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0275 -1.1888 -1.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9497 -0.5689 1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7515 0.1891 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6110 0.8458 -2.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9832 -0.2482 0.1269 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4146 -1.4352 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7790 -0.7540 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2535 1.6241 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2290 -1.9951 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6419 1.1088 0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1196 -0.7033 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9788 -2.7604 0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5857 -1.3639 2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9750 -3.1793 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7822 0.5705 0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8688 -1.8849 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3043 -3.1009 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2957 0.4388 1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0915 1.1268 2.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7796 1.5994 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7480 2.9359 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7634 1.2837 1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9916 -1.2979 -2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3066 -2.1722 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0009 3.3671 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4917 2.3171 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4020 3.6201 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1545 3.2499 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 2.2125 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8826 2.1272 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3722 -2.2141 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1622 -0.6627 -2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8434 0.2215 1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1331 -1.2815 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8558 -1.1082 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0073 1.6963 -2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3804 0.0223 -3.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6388 1.1436 -2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2766 -2.5051 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7351 2.4499 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0534 -0.3047 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0239 2.6155 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4744 -3.6110 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8139 -2.8702 -0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0531 -2.8410 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1501 -2.2477 2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6419 -1.3029 2.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0571 -0.5048 2.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5403 -4.1281 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9056 -1.9217 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9061 -4.0057 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7128 1.4098 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9010 0.0769 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4447 -0.2368 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4303 2.1318 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0057 1.1160 2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3500 0.4829 2.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8600 1.1791 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7742 3.5311 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7022 3.4692 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 56 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 26 2 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
5 55 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 38 1 0 0 0 0
10 17 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 19 2 0 0 0 0
14 15 1 0 0 0 0
14 24 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 23 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 26 1 0 0 0 0
21 57 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
23 25 1 0 0 0 0
23 27 2 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
25 30 2 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 33 1 0 0 0 0
30 65 1 0 0 0 0
31 34 1 0 0 0 0
31 35 1 0 0 0 0
31 36 1 0 0 0 0
32 33 2 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
36 37 2 0 0 0 0
36 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-12-(2-methylbut-3-en-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
4.2 InChl
InChI=1S/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3/t18-,26-,29+,30+,31+,32-/m0/s1
4.3 InChlKey
YVDJBQQJIDPRKP-SLUQHKSNSA-N
4.4 Canonical SMILES
CC1(C2C(=O)C=C3C4(CCC5CC6=C(C5(C4(CCC3(O2)O1)C)C)NC7=CC=CC(=C67)C(C)(C)C=C)O)C
4.5 lsomeric SMILES
C[C@]12CC[C@]34C(=CC(=O)[C@H](O3)C(O4)(C)C)[C@@]1(CC[C@@H]5[C@@]2(C6=C(C5)C7=C(C=CC=C7N6)C(C)(C)C=C)C)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
