3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
99103 0 1 0 0 0 0 0999 V2000
-5.3951 -0.2771 -1.2156 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9664 -0.8786 0.4009 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6282 2.2602 -1.4384 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4867 2.1597 -0.7319 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8518 0.8681 1.8281 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3302 -2.4318 2.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2605 -0.7160 -0.2339 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3855 0.1636 0.6835 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2549 -0.9053 -0.2331 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1139 -0.6478 -0.9829 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5629 -0.7544 0.6029 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0009 0.3877 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5691 -2.0824 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8349 0.5274 -0.2532 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1585 -1.9389 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3143 1.3272 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7127 0.6905 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0117 -1.9124 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0097 1.8209 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4997 -0.0900 -1.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4247 1.6001 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2713 0.7629 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8102 -1.2584 -0.1094 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8784 -0.3098 -2.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4397 -1.6767 -1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1065 -0.5132 -0.6584 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8204 -2.7876 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0529 -0.7650 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3064 0.2144 -0.2333 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9772 0.0152 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2235 0.5122 0.7132 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3193 1.1152 -0.9398 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4244 1.5658 0.0158 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8775 -0.4542 1.4161 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2765 2.0651 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9986 0.3825 0.7950 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4547 -0.1086 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4194 -1.7054 2.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1191 2.6803 1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3582 2.7245 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4336 -1.6300 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2198 -0.3820 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0093 -1.3606 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3876 -1.3830 1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4962 -2.5778 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1324 -2.7516 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9126 0.2533 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2692 -1.6770 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6767 -2.9235 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0313 1.7941 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3079 2.1094 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3874 1.2935 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0873 0.7024 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0582 -2.2558 0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5757 -2.7365 -1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4415 2.5552 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0538 2.2675 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1405 0.7968 -1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5665 0.2230 -2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9745 -0.8084 -2.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9807 2.4915 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7356 1.5509 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2865 1.1531 -1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8506 -0.8898 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0855 0.4328 -2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7755 0.0858 -2.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5924 -1.2004 -3.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4515 -1.4990 -2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0352 -2.5863 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2056 -0.8122 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5655 -3.2428 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8135 -3.1580 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1321 -3.1649 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1889 -1.0683 1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7691 0.8020 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8426 0.3031 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2184 0.1310 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7486 0.6018 -1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0597 2.3429 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3204 0.1261 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2009 2.3187 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6119 -0.2353 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5475 0.2537 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3592 0.2130 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2330 2.7272 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9286 -2.3542 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1094 -1.4531 2.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1720 2.6012 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3044 3.7439 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0071 2.1868 2.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4733 2.5208 -1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2455 2.4068 -1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4308 3.8132 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2925 -2.0536 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6434 -2.0092 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3862 -2.0029 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8209 1.4978 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3141 1.4066 2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6970 -3.2250 3.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 29 1 0 0 0 0
2 29 1 0 0 0 0
2 34 1 0 0 0 0
3 32 1 0 0 0 0
3 85 1 0 0 0 0
4 33 1 0 0 0 0
4 97 1 0 0 0 0
5 36 1 0 0 0 0
5 98 1 0 0 0 0
6 38 1 0 0 0 0
6 99 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 43 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 24 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
11 44 1 0 0 0 0
12 21 2 0 0 0 0
13 15 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 19 1 0 0 0 0
14 22 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 17 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 25 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 21 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 61 1 0 0 0 0
22 26 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 26 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 30 2 0 0 0 0
28 74 1 0 0 0 0
29 32 1 0 0 0 0
29 75 1 0 0 0 0
30 31 1 0 0 0 0
30 76 1 0 0 0 0
31 35 1 0 0 0 0
31 37 1 0 0 0 0
31 77 1 0 0 0 0
32 33 1 0 0 0 0
32 78 1 0 0 0 0
33 36 1 0 0 0 0
33 79 1 0 0 0 0
34 36 1 0 0 0 0
34 38 1 0 0 0 0
34 80 1 0 0 0 0
35 39 1 0 0 0 0
35 40 1 0 0 0 0
35 81 1 0 0 0 0
36 82 1 0 0 0 0
37 41 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
39 88 1 0 0 0 0
39 89 1 0 0 0 0
39 90 1 0 0 0 0
40 91 1 0 0 0 0
40 92 1 0 0 0 0
40 93 1 0 0 0 0
41 94 1 0 0 0 0
41 95 1 0 0 0 0
41 96 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-9,11,20-24,26-33,36-39H,7,10,12-19H2,1-6H3/b9-8+/t21-,22-,23+,24+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
4.3 InChlKey
ITYGLICZKGWOPA-FDZHQVDOSA-N
4.4 Canonical SMILES
CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C
4.5 lsomeric SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(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
