3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
-6.3459 0.1343 -2.1126 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9852 -1.6125 2.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7375 -2.5201 0.3916 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3924 0.8343 1.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1675 3.2541 -0.1677 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5628 -1.3112 0.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0998 1.3081 0.4618 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6652 -1.1866 0.3782 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3438 -3.1557 -1.2747 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1219 -3.2865 -1.0220 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6880 0.6507 -0.1286 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9301 -0.8261 0.3495 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8034 1.3827 0.9296 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4475 0.6456 1.2715 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9891 -1.2918 -0.6734 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1512 1.1510 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5986 -1.5710 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9447 -0.0770 -0.7648 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2993 0.9572 0.2328 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6397 -0.9039 1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5822 2.8800 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0898 0.7801 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5328 -0.9587 1.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0371 1.1132 2.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2886 2.3933 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3205 3.2264 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7213 -2.5473 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9596 2.8074 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0740 0.5538 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1994 1.2606 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1802 2.5189 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1508 -3.8415 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0011 4.2991 -1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0846 1.9818 -2.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1025 0.0081 0.2130 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5729 -0.0077 0.6308 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3812 -0.9907 -0.2161 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2155 -2.1852 -0.6885 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6866 -2.3501 -0.3000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4723 -3.5172 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4101 1.3845 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5395 -1.4808 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2467 2.0192 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5340 1.4510 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1288 -1.6141 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7381 -2.6074 0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8598 -0.1929 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4511 0.3017 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5654 3.4207 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4324 3.2944 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1459 0.2566 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9334 1.8288 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7508 0.3863 -2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6610 -2.0139 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8892 -0.5353 2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5098 -0.4776 1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7995 2.1813 2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1657 0.5741 3.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8458 0.9290 3.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2938 4.2493 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1429 -0.3922 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9087 0.9271 -2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1644 -4.0200 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0882 -3.8102 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8094 -4.6673 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1698 4.5617 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9671 4.9553 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9260 4.5403 -2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1894 0.9082 -2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2086 2.1227 -3.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9728 2.2799 -2.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0166 0.4254 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6662 -0.2513 1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5672 -0.5845 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1188 -1.7616 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7719 -2.8675 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0229 1.5455 -0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4814 -3.9507 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9056 -4.2319 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5329 -1.5315 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2618 -2.7119 -2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6666 -4.1453 -0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 62 1 0 0 0 0
2 20 2 0 0 0 0
3 27 2 0 0 0 0
4 30 1 0 0 0 0
4 35 1 0 0 0 0
5 31 2 0 0 0 0
6 35 1 0 0 0 0
6 38 1 0 0 0 0
7 36 1 0 0 0 0
7 77 1 0 0 0 0
8 37 1 0 0 0 0
8 80 1 0 0 0 0
9 39 1 0 0 0 0
9 81 1 0 0 0 0
10 40 1 0 0 0 0
10 82 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 21 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 24 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 20 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
19 25 1 0 0 0 0
19 29 1 0 0 0 0
19 48 1 0 0 0 0
21 26 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
26 60 1 0 0 0 0
27 32 1 0 0 0 0
28 31 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 30 2 0 0 0 0
29 61 1 0 0 0 0
30 31 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
35 36 1 0 0 0 0
35 72 1 0 0 0 0
36 37 1 0 0 0 0
36 73 1 0 0 0 0
37 39 1 0 0 0 0
37 74 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
38 75 1 0 0 0 0
39 76 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9R,10R,13R,14S,16R,17R)-17-acetyl-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
4.2 InChl
InChI=1S/C30H42O10/c1-13(32)21-16(33)10-28(4)19-8-7-14-15(30(19,6)20(34)11-29(21,28)5)9-17(25(38)27(14,2)3)39-26-24(37)23(36)22(35)18(12-31)40-26/h7,9,15-16,18-19,21-24,26,31,33,35-37H,8,10-12H2,1-6H3/t15-,16-,18-,19+,21+,22-,23+,24-,26-,28+,29-,30+/m1/s1
4.3 InChlKey
ZRNZYSQTUUUEOQ-ZCDXCMHTSA-N
4.4 Canonical SMILES
CC(=O)[C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)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
