3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 69 0 1 0 0 0 0 0999 V2000
-1.2974 -1.9725 -1.5994 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1904 0.4623 -1.3026 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9530 1.6094 0.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8067 -1.1180 1.3128 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0397 1.1602 -0.6166 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0605 -0.2034 -0.3044 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3478 -0.8686 -0.5778 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1802 -1.3475 -0.3065 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5999 -1.9567 0.5652 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3971 0.9175 -1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8181 -2.5419 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6166 -3.1027 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -0.0830 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5646 -0.7476 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8764 0.5899 -0.7242 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1465 -2.1949 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8709 1.0111 -1.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0479 0.5079 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5327 -1.4959 -1.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6002 -0.8082 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0190 0.6413 -0.1465 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3581 1.8443 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5568 -1.3450 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7230 0.0256 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8819 -0.6566 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3510 1.2621 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5963 1.8483 2.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7499 3.1981 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0201 -0.1217 0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2320 2.3485 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9036 0.9621 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5144 2.1755 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4193 -1.4973 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1967 0.8109 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0972 1.8938 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5033 -3.3834 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9514 -2.2387 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8106 -3.8259 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7124 -3.6493 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4651 -2.9112 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4818 -2.5268 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0781 2.0369 -2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0107 0.3864 -2.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8383 1.1374 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8970 1.1765 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0833 -0.1881 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5284 -1.9399 -2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8320 -2.2979 -2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4490 -0.7445 -2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0590 0.7928 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0066 -2.6371 -1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5206 1.8939 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4710 -2.3016 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1278 2.7286 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6648 1.8716 2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1364 0.9885 2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5440 3.2354 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8130 3.4080 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1622 4.0047 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3385 -1.0612 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9339 3.2947 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9070 0.8545 1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2194 3.0024 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 51 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 25 2 0 0 0 0
5 13 1 0 0 0 0
5 26 1 0 0 0 0
5 52 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 19 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 33 1 0 0 0 0
10 17 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 20 2 0 0 0 0
14 15 1 0 0 0 0
14 23 2 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
21 50 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
24 29 2 0 0 0 0
26 30 2 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 31 1 0 0 0 0
29 60 1 0 0 0 0
30 32 1 0 0 0 0
30 61 1 0 0 0 0
31 32 2 0 0 0 0
31 62 1 0 0 0 0
32 63 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-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/C27H31NO4/c1-23(2)22-19(29)14-20-26(30)10-9-15-13-17-16-7-5-6-8-18(16)28-21(17)25(15,4)24(26,3)11-12-27(20,31-22)32-23/h5-8,14-15,22,28,30H,9-13H2,1-4H3/t15-,22-,24+,25+,26+,27-/m0/s1
4.3 InChlKey
BPTIXFRJAOKMRK-SAMRHTEJSA-N
4.4 Canonical SMILES
CC1(C2C(=O)C=C3C4(CCC5CC6=C(C5(C4(CCC3(O2)O1)C)C)NC7=CC=CC=C67)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=CC=CC=C7N6)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
