3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
102106 0 1 0 0 0 0 0999 V2000
4.9921 -1.4950 -0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3432 -3.3302 0.4181 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5620 0.6595 0.4870 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6093 0.8927 -1.6274 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1263 -4.1610 -1.6856 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1261 -1.5249 -0.9026 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3162 1.2006 1.4992 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5038 0.7906 -1.9267 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1311 -0.0454 1.3836 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3009 -1.0637 0.5352 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7844 -0.9965 0.8138 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1864 0.4151 0.6123 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1200 0.6057 0.3559 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2327 1.0285 2.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3005 0.4777 1.1450 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7151 -0.8241 -0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1148 1.5337 1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1643 -0.3698 -0.8253 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0207 -2.0182 -0.0098 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4928 0.9979 0.8923 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8554 -0.8045 2.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0909 -0.7535 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9733 1.7603 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5031 -1.8433 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3415 0.5152 2.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5943 -0.6958 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4878 1.8198 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4798 1.1619 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1697 0.5787 0.1997 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3699 2.2657 1.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8985 1.5313 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2417 -4.3088 -0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8579 1.6620 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3401 0.0236 -0.5231 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6531 -5.6245 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6265 -0.5855 0.0474 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5842 0.3924 -1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0345 2.8602 -1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6955 0.4771 0.3308 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4876 1.9772 -1.3091 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8526 1.4505 -0.8432 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9037 0.3129 -2.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8699 0.2052 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5988 2.8487 -2.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6349 -2.0810 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6792 -1.2786 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1213 0.5774 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6516 1.5155 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8065 1.8904 2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7658 0.6144 2.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6087 -1.7397 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1112 -0.0388 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5588 2.3160 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5574 2.0435 0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4854 0.1039 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2176 -1.8835 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9131 0.2076 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3890 -0.1314 3.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1335 -1.3589 3.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5676 -1.5383 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7729 1.8263 -0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5351 2.6598 1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 -2.6639 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8358 1.3986 3.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8676 -0.3671 3.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3659 0.5449 3.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0689 -1.5721 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8677 -0.7546 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7364 1.9387 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8902 2.7139 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5756 0.2415 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1073 1.9346 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0032 0.5800 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8985 3.0819 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3432 2.6215 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8029 2.0894 2.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9221 -2.0903 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8925 2.4843 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2763 0.7859 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7660 -0.8074 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6915 -5.5708 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0088 -5.8819 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5742 -6.4037 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3979 -1.1269 0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9230 -0.4580 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7209 3.0038 -2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4947 3.7368 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6514 -0.0207 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0276 2.5773 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4786 2.3018 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6633 1.0437 -3.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0051 0.4843 -3.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2886 -0.6808 -3.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5830 1.0158 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6620 0.1832 0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3585 -0.7399 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4676 -2.2349 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9495 2.2731 -3.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6134 3.2430 -2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2763 3.6921 -2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0158 1.8510 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3739 0.4947 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 77 1 0 0 0 0
2 19 1 0 0 0 0
2 32 1 0 0 0 0
3 29 1 0 0 0 0
3 34 1 0 0 0 0
4 34 1 0 0 0 0
4 40 1 0 0 0 0
5 32 2 0 0 0 0
6 36 1 0 0 0 0
6 97 1 0 0 0 0
7 39 1 0 0 0 0
7101 1 0 0 0 0
8 41 1 0 0 0 0
8102 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 45 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 46 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 47 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
13 48 1 0 0 0 0
14 17 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
15 25 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 53 1 0 0 0 0
17 54 1 0 0 0 0
18 55 1 0 0 0 0
19 24 1 0 0 0 0
19 56 1 0 0 0 0
20 28 1 0 0 0 0
20 30 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 29 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 31 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 33 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 35 1 0 0 0 0
33 37 1 0 0 0 0
33 38 2 0 0 0 0
34 36 1 0 0 0 0
34 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
36 39 1 0 0 0 0
36 84 1 0 0 0 0
37 42 1 0 0 0 0
37 43 1 0 0 0 0
37 85 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
39 41 1 0 0 0 0
39 88 1 0 0 0 0
40 41 1 0 0 0 0
40 44 1 0 0 0 0
40 89 1 0 0 0 0
41 90 1 0 0 0 0
42 91 1 0 0 0 0
42 92 1 0 0 0 0
42 93 1 0 0 0 0
43 94 1 0 0 0 0
43 95 1 0 0 0 0
43 96 1 0 0 0 0
44 98 1 0 0 0 0
44 99 1 0 0 0 0
44100 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,7R,8S,9S,10R,13S,14R,16S,17R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
4.2 InChl
InChI=1S/C36H58O8/c1-18(2)19(3)9-10-20(4)30-27(38)17-26-29-25(12-14-36(26,30)8)35(7)13-11-24(15-23(35)16-28(29)43-22(6)37)44-34-33(41)32(40)31(39)21(5)42-34/h16,18,20-21,24-34,38-41H,3,9-15,17H2,1-2,4-8H3/t20-,21+,24+,25+,26-,27+,28+,29-,30+,31-,32+,33-,34+,35+,36+/m1/s1
4.3 InChlKey
BIZPKTXAVHPQBL-SASLKYQCSA-N
4.4 Canonical SMILES
C[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@@H]([C@@H]4[C@H](C=C3C2)OC(=O)C)C[C@@H]([C@@H]5[C@H](C)CCC(=C)C(C)C)O)C)C)O)O)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
