3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
96 99 0 1 0 0 0 0 0999 V2000
-2.0306 -2.6985 -0.9819 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8692 0.3324 0.4607 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9272 0.7029 -1.7236 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4701 1.3429 -1.5280 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2327 -1.1786 -1.4202 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8645 -1.6628 2.1267 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7985 -0.0574 0.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7645 0.7701 -0.1146 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0114 -0.4789 -0.6959 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1879 0.5771 -0.6933 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5352 0.6107 0.6642 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4005 -0.5427 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2197 -0.7676 0.3292 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0931 0.6118 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0276 -1.5906 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0314 2.0288 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4137 -0.9499 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4608 1.9858 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9648 -1.9113 0.2094 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7561 -0.8993 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3521 -1.9215 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4022 1.7339 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3111 1.3817 -0.0493 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8361 0.7915 1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1672 -0.4652 -2.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5010 0.3311 0.0555 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8720 1.6662 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3681 0.8866 2.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3219 -2.1604 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0826 -1.0857 2.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7212 0.7963 -0.3136 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2451 2.8360 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8341 1.6504 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1071 -4.0820 -0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7485 0.8715 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1219 0.8807 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7071 -0.3380 -2.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1385 0.8057 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4940 0.1346 1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8353 -0.3095 -3.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6581 -0.1261 2.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8379 -0.5028 1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1779 0.8306 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1732 -0.8504 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9020 -2.4868 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9439 -1.9124 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1217 2.1573 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4454 2.9385 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0448 -1.2465 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8693 -1.3359 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0243 2.4948 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5712 2.5965 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2724 -2.3874 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8619 -2.8730 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2293 -1.8199 1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0223 2.7228 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3377 1.6823 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2095 1.3967 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2152 1.7541 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1387 0.6556 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4872 0.0083 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7734 -0.3389 -2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8462 0.3257 -2.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5907 -1.4121 -2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4408 0.2381 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9981 1.8583 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4110 2.4838 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3125 0.9150 2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9029 1.8639 2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7275 0.1481 2.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4153 -2.2017 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9465 -3.0882 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0614 -2.1654 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1175 -1.4236 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9962 -0.1627 2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4445 -1.8418 2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7675 -0.1941 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2401 2.8999 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3654 3.3513 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0849 3.4357 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0610 2.5171 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5256 2.0436 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3822 -4.3794 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1167 -4.3842 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8627 -4.6305 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8013 0.9812 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8391 1.2349 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1944 1.3838 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4169 -0.2359 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8480 -0.4100 -4.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4579 -1.1473 -3.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3127 0.6224 -3.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3952 -1.1872 2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7213 0.4365 2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2122 0.1502 3.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7424 -2.0983 2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 34 1 0 0 0 0
2 26 1 0 0 0 0
2 35 1 0 0 0 0
3 31 1 0 0 0 0
3 37 1 0 0 0 0
4 35 2 0 0 0 0
5 37 2 0 0 0 0
6 42 1 0 0 0 0
6 96 1 0 0 0 0
7 42 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 25 1 0 0 0 0
10 17 1 0 0 0 0
10 23 1 0 0 0 0
10 43 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 22 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 19 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
13 44 1 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 1 0 0 0 0
19 53 1 0 0 0 0
20 26 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 27 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 31 1 0 0 0 0
23 32 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
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 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 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
33 36 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
35 38 1 0 0 0 0
36 39 2 0 0 0 0
36 86 1 0 0 0 0
37 40 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
38 89 1 0 0 0 0
39 41 1 0 0 0 0
39 42 1 0 0 0 0
40 90 1 0 0 0 0
40 91 1 0 0 0 0
40 92 1 0 0 0 0
41 93 1 0 0 0 0
41 94 1 0 0 0 0
41 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,5S,6S)-5-acetyloxy-6-[(3S,5R,7R,10S,13R,14R,17R)-3-acetyloxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
4.2 InChl
InChI=1S/C35H54O7/c1-20(31(38)39)11-12-26(41-22(3)36)21(2)24-13-18-35(9)30-25(14-17-34(24,35)8)33(7)16-15-29(42-23(4)37)32(5,6)28(33)19-27(30)40-10/h11,21,24,26-29H,12-19H2,1-10H3,(H,38,39)/b20-11+/t21-,24+,26-,27+,28-,29-,33+,34+,35-/m0/s1
4.3 InChlKey
UBGHTOOEMRLEGM-MJLYOBLKSA-N
4.4 Canonical SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)OC)C)C)[C@H](C/C=C(\C)/C(=O)O)OC(=O)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
