3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
100104 0 1 0 0 0 0 0999 V2000
-2.7532 0.5327 -0.1443 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0627 -1.8834 -3.4614 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9283 -6.1086 2.3329 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3400 2.4603 1.1038 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9678 2.1178 -2.1493 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1052 4.6027 -1.0481 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1409 5.9916 0.5545 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5989 3.5710 2.9177 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9055 -0.1403 -0.3498 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8215 -0.3487 -1.6088 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5840 -0.4127 -0.7416 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8057 -1.8405 -1.3897 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1787 0.1814 -1.0838 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2559 1.3238 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7772 -1.8264 -2.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3475 -2.2588 -2.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7723 1.4466 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0322 -2.9837 -0.3312 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5920 -0.1087 0.3955 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3236 -0.9745 0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4125 0.4951 -2.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2652 0.4639 -2.1151 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7800 -2.5724 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7180 -4.2410 -0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0383 -1.2812 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2143 -3.7048 1.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0515 -1.6939 -2.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7053 -5.4284 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4979 -5.0298 1.5028 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3427 1.4306 -1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9228 -0.8483 -2.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7492 -3.8748 1.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8275 -3.3767 3.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5776 1.9479 -0.2052 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0491 0.9048 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8501 2.5551 -0.7956 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8069 4.0828 -0.7577 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1303 3.8735 1.1093 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9952 1.5008 0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3922 4.5904 0.6234 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7637 4.2785 2.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6503 1.0466 2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4836 -0.2047 2.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5100 1.7446 3.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8198 0.3122 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5867 -0.5440 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0302 1.5852 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7012 2.0288 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1658 -2.4701 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4069 -2.0253 -2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1726 -1.8553 -3.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3579 -3.3441 -2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9313 2.3821 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3066 1.5029 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0381 -3.3135 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1101 0.5583 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 -2.0453 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6416 -0.8082 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3089 -0.6976 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5454 1.5711 -2.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3739 0.3505 -3.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0101 0.2089 -3.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8660 0.9568 -3.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2542 -4.5560 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7628 -4.0104 -1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6021 -1.0246 2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9867 -1.4343 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6296 -6.0078 -0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9016 -6.1204 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4204 -4.9141 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1031 1.5779 -2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9365 2.4319 -1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1236 -1.5254 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8742 -0.6585 -3.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3008 -1.3759 -3.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2650 -2.9615 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1009 -4.1077 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0868 -4.6804 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0635 -4.2084 4.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7536 -3.1734 3.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3646 -2.5038 3.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7214 2.1748 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6326 -0.0015 -0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4304 -6.9003 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7344 2.1825 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1402 4.4750 -1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2727 4.1004 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4206 2.4213 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2146 4.4401 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1870 2.4317 -2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5624 4.0101 3.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5633 5.3516 2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7252 4.2569 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4031 6.1345 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8770 -1.0683 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9161 -0.4323 3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3163 -0.1009 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9896 1.4250 4.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9148 2.6513 3.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3862 3.8402 3.8275 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 27 2 0 0 0 0
3 29 1 0 0 0 0
3 84 1 0 0 0 0
4 34 1 0 0 0 0
4 38 1 0 0 0 0
5 36 1 0 0 0 0
5 90 1 0 0 0 0
6 37 1 0 0 0 0
6 93 1 0 0 0 0
7 40 1 0 0 0 0
7 94 1 0 0 0 0
8 41 1 0 0 0 0
8100 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 45 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
13 22 1 0 0 0 0
13 46 1 0 0 0 0
14 17 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 16 1 0 0 0 0
15 49 1 0 0 0 0
15 50 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 23 1 0 0 0 0
18 24 1 0 0 0 0
18 55 1 0 0 0 0
19 25 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
22 63 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 28 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
26 29 1 0 0 0 0
26 32 1 0 0 0 0
26 33 1 0 0 0 0
27 67 1 0 0 0 0
28 29 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
30 35 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
34 36 1 0 0 0 0
34 82 1 0 0 0 0
35 39 2 0 0 0 0
35 83 1 0 0 0 0
36 37 1 0 0 0 0
36 85 1 0 0 0 0
37 40 1 0 0 0 0
37 86 1 0 0 0 0
38 40 1 0 0 0 0
38 41 1 0 0 0 0
38 87 1 0 0 0 0
39 42 1 0 0 0 0
39 88 1 0 0 0 0
40 89 1 0 0 0 0
41 91 1 0 0 0 0
41 92 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
43 95 1 0 0 0 0
43 96 1 0 0 0 0
43 97 1 0 0 0 0
44 98 1 0 0 0 0
44 99 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,7S,8S,9R,10R,13R,14S,17R)-3-hydroxy-4,4,13,14-tetramethyl-17-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
4.2 InChl
InChI=1S/C36H56O8/c1-20(2)9-8-10-21(3)22-13-14-35(7)31-25(43-32-30(42)29(41)28(40)26(18-37)44-32)17-24-23(11-12-27(39)33(24,4)5)36(31,19-38)16-15-34(22,35)6/h8-9,17,19,21-23,25-32,37,39-42H,1,10-16,18H2,2-7H3/b9-8+/t21-,22-,23-,25+,26-,27+,28-,29+,30-,31+,32-,34-,35+,36-/m1/s1
4.3 InChlKey
OMBHCPPEZFBPJG-ZBAJYRRDSA-N
4.4 Canonical SMILES
CC(CC=CC(=C)C)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)OC5C(C(C(C(O5)CO)O)O)O)C=O)C)C
4.5 lsomeric SMILES
C[C@H](C/C=C/C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=O)C)C
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
