3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
104112 0 1 0 0 0 0 0999 V2000
-2.0324 3.0656 -0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3912 -1.0829 0.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8790 -0.5291 -0.9336 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5178 -1.0799 1.2184 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7577 -0.3909 -1.1292 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6260 -3.3887 0.7115 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1059 0.6186 0.6881 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8901 4.7229 0.5108 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1923 -2.0888 -1.5313 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6440 -0.6764 -0.9549 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5798 0.4159 1.7832 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2252 0.3921 -0.0601 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7586 0.1528 -0.1701 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9118 0.2661 -1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6954 -0.7992 0.3017 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0090 -0.3465 0.9920 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3352 -1.1945 0.2942 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6464 0.8372 0.1715 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2370 1.7923 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7393 1.2882 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0561 -1.9000 1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7559 2.0806 0.3739 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3014 -2.3289 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0797 0.9092 0.8064 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6901 -1.5256 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1385 -1.3933 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4375 -0.5816 1.0867 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0672 1.0197 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6660 -0.3268 -0.2105 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7547 -0.0346 2.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7779 0.5386 -1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2290 1.6381 0.0710 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3382 -2.7837 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5047 -1.8222 -1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6680 -0.4409 0.2325 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5600 1.0532 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3509 -0.6648 -1.0864 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2158 3.1472 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3394 -1.7365 -0.8782 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2616 -2.1246 0.5566 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3162 4.2228 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0024 -0.5937 -0.0562 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7009 -2.6966 -1.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1173 4.8132 -1.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2534 -0.8049 -0.9105 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5267 -0.7380 -0.0674 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2063 0.6029 1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5227 0.4961 0.8338 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7368 -0.6215 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0046 1.1551 -2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9898 -1.2656 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5875 -1.0439 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2865 2.5155 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1513 1.9642 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3647 2.2505 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8980 1.3961 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3610 -1.5632 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5974 -2.7695 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0069 2.5350 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0250 -2.6244 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7108 -3.2171 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9832 1.3963 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1300 -1.9580 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0575 -2.1398 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8330 -0.6951 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7751 1.8242 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9374 1.0563 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8613 -0.2697 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8952 0.6180 2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5572 -0.9562 3.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6088 0.4329 2.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3571 -0.3660 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8096 0.4222 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2729 1.3582 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1847 1.4681 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4834 -2.6588 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3134 -3.0025 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7243 -3.6767 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8217 -2.6617 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4563 -2.0954 -2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1138 -0.9626 -2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4125 1.6047 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6286 1.1912 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7599 -0.5891 -1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3320 3.6171 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0882 3.6200 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2400 3.3817 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2602 -2.1756 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8662 -1.4414 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6730 -3.1530 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9573 -3.4969 -2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7650 -2.2167 -2.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5607 4.1133 -2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0866 5.0465 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5406 5.7386 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2985 -0.0621 -1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9394 -3.7655 1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6532 -1.6492 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1845 1.5316 2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0871 -0.2139 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6819 1.3974 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3618 -2.1278 -2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6090 -1.4657 -1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4095 0.3144 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 41 1 0 0 0 0
2 27 1 0 0 0 0
2 35 1 0 0 0 0
3 29 1 0 0 0 0
3 42 1 0 0 0 0
4 35 1 0 0 0 0
4 40 1 0 0 0 0
5 37 1 0 0 0 0
5 39 1 0 0 0 0
6 40 1 0 0 0 0
6 97 1 0 0 0 0
7 42 1 0 0 0 0
7 47 1 0 0 0 0
8 41 2 0 0 0 0
9 45 1 0 0 0 0
9102 1 0 0 0 0
10 46 1 0 0 0 0
10103 1 0 0 0 0
11 48 1 0 0 0 0
11104 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
15 51 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
16 30 1 0 0 0 0
17 23 1 0 0 0 0
17 25 1 0 0 0 0
17 52 1 0 0 0 0
18 22 1 0 0 0 0
18 24 1 0 0 0 0
18 31 1 0 0 0 0
19 22 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 28 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 23 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 27 1 0 0 0 0
24 32 1 0 0 0 0
24 62 1 0 0 0 0
25 29 1 0 0 0 0
25 33 1 0 0 0 0
25 34 1 0 0 0 0
26 27 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 36 1 0 0 0 0
32 38 1 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
37 39 1 0 0 0 0
37 84 1 0 0 0 0
38 85 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
39 40 1 0 0 0 0
39 43 1 0 0 0 0
40 88 1 0 0 0 0
41 44 1 0 0 0 0
42 45 1 0 0 0 0
42 89 1 0 0 0 0
43 90 1 0 0 0 0
43 91 1 0 0 0 0
43 92 1 0 0 0 0
44 93 1 0 0 0 0
44 94 1 0 0 0 0
44 95 1 0 0 0 0
45 46 1 0 0 0 0
45 96 1 0 0 0 0
46 48 1 0 0 0 0
46 98 1 0 0 0 0
47 48 1 0 0 0 0
47 99 1 0 0 0 0
47100 1 0 0 0 0
48101 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,1'R,2S,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
4.2 InChl
InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29-,30+,32+,33-,34+,35-,36+,37-/m1/s1
4.3 InChlKey
NEWMWGLPJQHSSQ-PSDKAYTQSA-N
4.4 Canonical SMILES
CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C
4.5 lsomeric SMILES
C[C@@H]1C[C@@]2([C@H]3[C@](O3)([C@H](O2)O)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C
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
