3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 90 0 1 0 0 0 0 0999 V2000
1.6933 1.8518 2.1632 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2965 0.5702 -3.3544 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3784 -1.5732 1.5757 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4401 2.6268 -3.6010 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1216 -0.2338 1.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9152 -1.2020 1.2810 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2464 2.4946 3.8455 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1616 -4.3877 -0.9835 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1614 -4.5327 1.0466 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2043 2.3067 -0.1812 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0080 2.3776 -1.2056 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3129 -0.5185 0.3481 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5539 -0.0700 -0.5156 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1180 1.1939 -0.8061 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0384 1.2368 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1651 0.4994 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9212 -0.8129 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6520 1.9600 1.2071 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1407 0.0055 -1.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0102 1.0173 -2.2007 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1191 1.5053 -2.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7729 -0.5259 1.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8024 2.2111 -2.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1160 0.6618 1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2121 -0.8149 1.2592 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5416 1.0664 -0.2724 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9845 3.6450 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7101 3.7399 -1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0453 -1.3264 2.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7403 -1.9061 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0723 -0.0175 -0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9883 -2.2355 -0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1459 -0.3098 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4215 2.1725 -0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6895 -1.4118 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3538 2.1495 3.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2817 -2.7937 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5467 1.9929 4.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4223 -3.6229 -0.8359 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2342 -4.7721 -1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2094 -4.2175 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7590 0.9711 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6200 0.2243 -0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0549 2.7427 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9774 0.3143 -2.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8534 -0.9806 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4745 1.9764 -2.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1361 0.5870 -2.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8839 2.1906 -2.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9317 0.5064 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0047 -0.9527 2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4231 0.2162 1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5453 1.1916 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2718 4.0599 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8416 3.5792 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3420 4.4064 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0358 4.5638 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5121 3.7913 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1550 3.9516 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8818 -2.3949 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3031 -1.2565 3.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4446 -2.7181 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8617 -2.1476 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4120 -1.9611 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0539 -0.4210 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0107 -0.0594 -2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0577 1.0367 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0144 -2.6225 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3840 -2.9556 -0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6776 -2.2567 -1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9175 -0.6122 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2372 -0.2574 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8352 1.8627 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0352 3.1716 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2992 2.2890 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9209 0.5558 -4.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5309 -1.4952 2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2952 -2.6597 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3944 -3.2781 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9023 0.9601 4.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3349 2.6827 4.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2629 2.2285 5.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0607 -2.9770 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0920 -4.3924 -1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6220 -5.3731 -2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6082 -5.4411 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3835 -4.7762 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 36 1 0 0 0 0
2 20 1 0 0 0 0
2 76 1 0 0 0 0
3 25 1 0 0 0 0
3 77 1 0 0 0 0
4 23 2 0 0 0 0
5 24 2 0 0 0 0
6 35 2 0 0 0 0
7 36 2 0 0 0 0
8 41 1 0 0 0 0
8 87 1 0 0 0 0
9 41 2 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 42 1 0 0 0 0
14 21 1 0 0 0 0
14 26 1 0 0 0 0
14 43 1 0 0 0 0
15 16 2 0 0 0 0
15 20 1 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 24 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 29 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
25 29 1 0 0 0 0
25 52 1 0 0 0 0
26 33 1 0 0 0 0
26 34 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 35 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
38 82 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 83 1 0 0 0 0
40 84 1 0 0 0 0
40 85 1 0 0 0 0
40 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,6R)-6-[(3S,5R,7S,10S,12S,13S,14R,17S)-12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
4.2 InChl
InChI=1S/C32H46O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19-22,27,35-36H,9-14H2,1-8H3,(H,39,40)/t15-,16-,19+,20+,21+,22+,27-,30+,31-,32+/m1/s1
4.3 InChlKey
OEHYQHPDUCRLMW-ZRYRBGCSSA-N
4.4 Canonical SMILES
C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@@]2([C@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)OC(=O)C)C)C
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
