3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 93 0 1 0 0 0 0 0999 V2000
-3.9889 -0.1904 -2.4535 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2622 2.1970 -1.0073 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0246 1.8488 3.2351 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1846 1.9714 1.7441 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3720 -5.4169 -0.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2067 -0.7309 -2.4914 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6355 0.3116 -2.5556 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4543 -0.2355 -3.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9696 -0.4227 -3.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6550 -0.2450 -2.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5536 -0.3118 -1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8066 0.1632 -1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7677 1.8233 -2.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4936 -1.1365 -1.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9339 -0.6292 -1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3965 2.6518 -1.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9554 4.0998 -1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7713 -1.5003 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5307 4.4584 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1263 -1.2930 -1.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2017 -1.0298 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2888 3.7509 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1457 -1.5373 -1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5815 -0.0876 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2251 -2.2365 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2992 3.0985 1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0956 3.7904 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2426 -3.2825 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4697 -1.1026 -1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9054 0.3470 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9525 -3.2597 0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1431 2.4870 2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0576 3.1819 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5939 -2.1578 1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8495 -0.1605 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0349 2.5390 1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3007 -2.1325 2.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0526 -4.3247 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7147 0.1026 3.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2054 1.3400 3.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4450 -1.0589 1.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8805 -1.0089 2.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4291 -3.2146 2.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0126 0.0534 2.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8061 -4.3074 1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0404 2.7975 2.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1980 -1.8292 -2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0423 -0.7863 -4.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2164 0.8216 -3.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4127 -0.0830 -4.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1891 -1.4979 -3.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1005 -0.2690 -3.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7001 0.7980 -2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0677 -0.4055 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2590 0.4615 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3993 1.9757 -3.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7793 2.2445 -3.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0665 -1.1684 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4924 -2.1644 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9369 0.4086 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3821 -0.6199 -2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8082 4.7191 -1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1538 4.3051 -2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3357 -1.4966 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7471 -2.5460 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3669 4.2579 0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3433 5.5382 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8616 -2.2703 -2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8544 0.3167 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2201 3.1007 2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0476 4.3076 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0883 -3.1363 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4181 -4.2554 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2047 -1.4973 -1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2010 1.0811 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9748 3.2231 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8802 0.1781 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9694 2.1170 3.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9230 1.0605 4.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4619 -1.0349 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1273 -0.9799 3.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5632 -3.2111 2.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6920 0.8903 2.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1079 -5.1306 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6272 -6.0421 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3963 3.6494 1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5224 3.1508 3.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9038 2.2011 2.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 20 1 0 0 0 0
2 16 2 0 0 0 0
3 32 1 0 0 0 0
3 40 1 0 0 0 0
4 36 1 0 0 0 0
4 46 1 0 0 0 0
5 38 1 0 0 0 0
5 85 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 47 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 48 1 0 0 0 0
8 49 1 0 0 0 0
9 50 1 0 0 0 0
9 51 1 0 0 0 0
10 14 1 0 0 0 0
10 52 1 0 0 0 0
10 53 1 0 0 0 0
11 12 2 0 0 0 0
11 54 1 0 0 0 0
12 55 1 0 0 0 0
13 16 1 0 0 0 0
13 56 1 0 0 0 0
13 57 1 0 0 0 0
14 15 1 0 0 0 0
14 58 1 0 0 0 0
14 59 1 0 0 0 0
15 18 1 0 0 0 0
15 60 1 0 0 0 0
15 61 1 0 0 0 0
16 17 1 0 0 0 0
17 19 1 0 0 0 0
17 62 1 0 0 0 0
17 63 1 0 0 0 0
18 21 1 0 0 0 0
18 64 1 0 0 0 0
18 65 1 0 0 0 0
19 22 1 0 0 0 0
19 66 1 0 0 0 0
19 67 1 0 0 0 0
20 25 3 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 29 1 0 0 0 0
23 68 1 0 0 0 0
24 30 2 0 0 0 0
24 69 1 0 0 0 0
25 28 1 0 0 0 0
26 32 1 0 0 0 0
26 70 1 0 0 0 0
27 33 2 0 0 0 0
27 71 1 0 0 0 0
28 31 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 35 2 0 0 0 0
29 74 1 0 0 0 0
30 35 1 0 0 0 0
30 75 1 0 0 0 0
31 34 1 0 0 0 0
31 38 2 0 0 0 0
32 36 2 0 0 0 0
33 36 1 0 0 0 0
33 76 1 0 0 0 0
34 37 2 0 0 0 0
34 41 1 0 0 0 0
35 77 1 0 0 0 0
37 42 1 0 0 0 0
37 43 1 0 0 0 0
38 45 1 0 0 0 0
39 40 1 0 0 0 0
39 42 2 0 0 0 0
39 44 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
41 44 2 0 0 0 0
41 80 1 0 0 0 0
42 81 1 0 0 0 0
43 45 2 0 0 0 0
43 82 1 0 0 0 0
44 83 1 0 0 0 0
45 84 1 0 0 0 0
46 86 1 0 0 0 0
46 87 1 0 0 0 0
46 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6'R,17S)-11-hydroxy-25-methoxy-6'-(4-phenylbutyl)spiro[2,16-dioxatetracyclo[20.3.1.14,8.07,12]heptacosa-1(25),4(27),5,7,9,11,22(26),23-octaen-14-yne-17,3'-cyclohexene]-19-one
4.2 InChl
InChI=1S/C41H42O5/c1-44-39-20-15-32-13-17-35(42)28-41(23-21-31(22-24-41)11-6-5-10-30-8-3-2-4-9-30)46-25-7-12-37-36-18-14-33(29-45-40(39)27-32)26-34(36)16-19-38(37)43/h2-4,8-9,14-16,18-21,23,26-27,31,43H,5-6,10-13,17,22,24,28-29H2,1H3/t31-,41-/m0/s1
4.3 InChlKey
SODIAVMGYKHQLT-BMWXWXOGSA-N
4.4 Canonical SMILES
COC1=C2C=C(CCC(=O)C[C@]3(CC[C@H](C=C3)CCCCC4=CC=CC=C4)OC#CCC5=C(C=CC6=C5C=CC(=C6)CO2)O)C=C1
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
