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
0.3063 -2.9937 1.2104 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0318 0.1310 -2.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5245 -4.3206 -0.3536 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8214 3.7672 0.3386 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3994 1.4666 0.5634 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6300 -5.1805 -2.3431 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5222 3.4653 -0.9545 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6120 -2.5197 0.8474 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5996 -2.0504 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7539 -2.9833 -1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0101 -2.0227 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 -2.5730 -1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9026 -1.9524 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2728 -2.5373 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9630 -2.5038 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0191 0.5185 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9652 -0.9612 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3300 0.8043 -1.1626 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5698 -1.5052 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3375 -1.3350 1.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 2.2967 -1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8820 -3.1789 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6462 -0.8512 1.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1771 -2.6832 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3622 3.0688 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3371 -0.5678 2.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8676 2.9362 -0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0365 3.6876 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4470 3.5882 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2444 2.5266 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2411 0.5495 1.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0501 4.5897 -0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6125 2.4895 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6983 1.4574 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6050 -4.3089 -1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4123 4.5454 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1932 3.4965 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0220 1.6439 1.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3406 -1.0427 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9458 -2.8886 -2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8027 -4.0327 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2262 -2.9457 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1801 -1.1820 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6079 -3.4302 -2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9425 -1.8311 -2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8494 -2.4776 -0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1409 -0.9094 -1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6064 -1.9067 1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0061 -1.5396 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2284 -3.2395 -0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0776 0.7996 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5838 1.1394 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5113 -1.0869 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5026 -1.5609 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3121 0.4026 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2916 2.7330 -1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9547 2.4614 -2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9367 0.0574 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8880 -3.2128 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4550 -1.2264 2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 -0.1839 3.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6055 1.8735 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6620 3.3265 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2591 3.3195 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3298 4.7460 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5470 0.2876 -3.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4559 5.4159 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4068 -3.3057 -2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6006 -4.6324 -2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8489 5.3361 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0181 -6.0719 -2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7447 4.2428 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3723 2.1764 2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9588 2.1949 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2457 0.6597 2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 18 1 0 0 0 0
2 66 1 0 0 0 0
3 22 1 0 0 0 0
3 35 1 0 0 0 0
4 25 2 0 0 0 0
5 33 1 0 0 0 0
5 38 1 0 0 0 0
6 35 1 0 0 0 0
6 71 1 0 0 0 0
7 37 1 0 0 0 0
7 72 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 48 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 20 2 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 19 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 21 1 0 0 0 0
18 55 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 23 1 0 0 0 0
20 26 1 0 0 0 0
21 25 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 24 2 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
25 27 1 0 0 0 0
26 31 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 28 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 29 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 30 2 0 0 0 0
29 32 1 0 0 0 0
30 33 1 0 0 0 0
30 34 1 0 0 0 0
31 34 3 0 0 0 0
32 36 2 0 0 0 0
32 67 1 0 0 0 0
33 37 2 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 37 1 0 0 0 0
36 70 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(15R)-21-[(cyclopentylamino)methoxy]-7,15-dihydroxy-20-(hydroxymethoxy)-6-methoxytricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaen-3-yn-13-one
4.2 InChl
InChI=1S/C30H37NO7/c1-36-30-26-8-4-5-22-15-20(9-12-24(33)17-25(34)13-10-21(26)11-14-27(30)35)16-28(38-19-32)29(22)37-18-31-23-6-2-3-7-23/h11,14-16,23-24,31-33,35H,2-3,5-7,9-10,12-13,17-19H2,1H3/t24-/m1/s1
4.3 InChlKey
VHXCVNNTYOHWDO-XMMPIXPASA-N
4.4 Canonical SMILES
COC1=C(C=CC2=C1C#CCC3=C(C(=CC(=C3)CC[C@H](CC(=O)CC2)O)OCO)OCNC4CCCC4)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
