3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 89 0 1 0 0 0 0 0999 V2000
4.3768 1.3225 0.7106 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6048 0.4529 -0.1043 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6651 -0.4071 -0.0995 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0242 -1.3438 0.3493 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9156 0.8988 1.7787 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7339 2.2474 0.4566 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3484 1.0967 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5715 -1.4002 -0.9418 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4330 0.3245 0.2922 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1342 1.0508 -0.1629 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1122 0.1061 -0.8622 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0877 -0.5390 -0.8213 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1979 0.8588 -1.3198 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8194 1.6178 -0.1031 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8022 -0.6751 -1.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0253 -1.4429 -1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0818 -1.4435 -0.0251 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4770 1.8279 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2522 -0.6693 1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1985 2.5453 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3669 -1.7150 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2741 -0.1122 -1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4535 0.6643 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7933 0.3007 -1.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1072 1.8714 -2.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8738 -1.0597 -0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4690 -0.2954 0.3246 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4459 -0.8667 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5764 -1.1243 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8157 -0.0901 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7876 0.0440 0.5816 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2347 0.2086 1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9496 0.8929 0.0609 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2777 0.4053 0.6392 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2055 -1.8292 0.9993 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4385 -1.1034 0.4497 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2670 -3.3344 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6051 0.7148 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4438 1.8084 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8097 -0.6418 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6315 2.2583 -0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0973 -0.0041 -2.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1129 -1.4063 -2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6783 -2.2235 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4786 -1.9779 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2278 -2.4024 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2553 1.1516 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1793 2.5730 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3336 -0.1701 2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2837 -1.1780 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4566 3.3681 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2550 3.0168 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9026 -2.7096 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0174 -1.7374 2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0944 0.4786 -2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8757 -0.6977 -2.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6817 0.0770 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9504 1.2688 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2453 -0.3477 -2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5828 0.9449 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0914 0.9625 -2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4064 1.3622 -3.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8998 2.5776 -2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7829 2.4647 -2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1114 -1.7624 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6566 -1.6538 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7409 -1.0221 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4044 2.0240 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4139 -0.7429 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8366 -2.1861 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2445 0.2699 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6381 0.2237 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9846 0.8818 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3001 0.6542 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1111 -1.6478 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3305 -1.4886 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8713 2.5204 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3859 -3.8186 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2558 -3.5776 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1620 -3.7704 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3083 -0.8720 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5878 0.6839 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9444 -0.2401 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3373 1.4701 0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 68 1 0 0 0 0
2 27 1 0 0 0 0
2 31 1 0 0 0 0
3 29 1 0 0 0 0
3 32 1 0 0 0 0
4 31 1 0 0 0 0
4 35 1 0 0 0 0
5 32 2 0 0 0 0
6 33 1 0 0 0 0
6 77 1 0 0 0 0
7 34 1 0 0 0 0
7 38 1 0 0 0 0
8 36 1 0 0 0 0
8 81 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 25 1 0 0 0 0
14 20 1 0 0 0 0
14 23 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 21 1 0 0 0 0
17 28 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 26 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 27 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 27 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 32 1 0 0 0 0
30 71 1 0 0 0 0
31 33 1 0 0 0 0
31 72 1 0 0 0 0
33 34 1 0 0 0 0
33 73 1 0 0 0 0
34 36 1 0 0 0 0
34 74 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 75 1 0 0 0 0
36 76 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
38 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
4.2 InChl
InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18-,19+,20-,21+,22-,24+,25-,26+,27+,28+,29-,30+/m1/s1
4.3 InChlKey
VPUNMTHWNSJUOG-HYDVPRFCSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)O
4.5 lsomeric SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)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
