3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
103107 0 1 0 0 0 0 0999 V2000
-4.7611 2.8539 0.7178 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1046 1.6405 -1.5072 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0908 -4.2502 0.7900 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0638 -0.9727 0.8709 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0376 -2.1272 0.9417 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0542 -1.1730 -1.9518 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5568 -3.5338 -2.8817 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9367 -3.6151 -1.6635 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7123 -2.3964 2.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1028 2.2138 0.4214 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1387 2.4301 -0.7998 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5776 2.1243 -0.0919 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7848 1.0104 -1.1983 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2007 2.7187 -0.0776 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7548 3.4601 1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1792 1.1787 -1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5963 0.9310 -2.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7729 3.6416 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0630 -0.4213 -0.6056 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6278 2.0416 1.0445 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7421 0.9915 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4901 3.6610 -1.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3299 3.3144 -0.9105 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8575 -0.4530 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7346 -1.3848 -1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1160 0.6715 1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9938 1.4699 -1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3392 -1.8354 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7704 -2.8302 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6187 -2.9618 0.3966 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5613 3.5817 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6632 2.3837 -2.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0087 -2.0379 2.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8719 -1.9432 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8347 2.4750 0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5676 1.3883 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8827 0.2406 1.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1792 0.5315 2.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7210 0.0347 2.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8885 -1.3145 0.1368 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3214 -2.0711 -1.1189 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1143 -2.6069 -1.8891 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8274 -2.4848 0.2717 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1443 -3.3367 -0.9597 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9543 -3.2384 1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7842 3.0901 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5452 1.7616 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2820 4.3495 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0168 3.3506 2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1665 0.2937 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4689 1.2523 -2.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7536 1.6526 -3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5882 -0.0390 -2.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9905 4.6975 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2857 3.3680 2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0852 -0.8630 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2111 2.4892 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7010 0.0481 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4578 0.8770 2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2284 1.0964 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3856 4.6141 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1566 3.7124 -2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5100 3.6359 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0446 4.2858 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2357 -1.3681 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7673 -1.0649 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7114 0.6168 2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8546 1.6283 -3.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6934 -3.3138 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9608 -3.3993 -1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5485 -2.9377 0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4097 4.5053 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4469 3.7709 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6629 1.3280 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6637 2.6075 -2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9917 2.5388 -2.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3722 2.8336 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2788 -3.0448 3.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5531 -1.3389 3.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9373 -1.9010 2.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2424 -2.9194 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1846 -1.8076 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3927 -1.1839 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4150 2.5951 1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5878 -4.9131 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0220 1.3344 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4297 -0.3007 3.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1107 1.4458 2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0230 0.6352 1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8162 -0.9247 3.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7053 0.8106 3.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7345 0.0495 2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3231 -0.4323 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0038 -2.8886 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6048 -1.8003 -2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2996 -1.5643 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5763 -4.2987 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4639 -0.4410 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0057 -3.5222 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4646 -4.1355 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0296 -4.2552 -2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5328 -2.7668 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1467 -2.8913 2.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 77 1 0 0 0 0
2 27 2 0 0 0 0
3 30 1 0 0 0 0
3 85 1 0 0 0 0
4 37 1 0 0 0 0
4 40 1 0 0 0 0
5 40 1 0 0 0 0
5 43 1 0 0 0 0
6 41 1 0 0 0 0
6 98 1 0 0 0 0
7 42 1 0 0 0 0
7101 1 0 0 0 0
8 44 1 0 0 0 0
8102 1 0 0 0 0
9 45 1 0 0 0 0
9103 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 46 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
14 47 1 0 0 0 0
15 18 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 17 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 56 1 0 0 0 0
20 26 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 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
23 64 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
28 30 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 30 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
31 35 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
35 36 2 0 0 0 0
35 84 1 0 0 0 0
36 37 1 0 0 0 0
36 86 1 0 0 0 0
37 38 1 0 0 0 0
37 39 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 90 1 0 0 0 0
39 91 1 0 0 0 0
39 92 1 0 0 0 0
40 41 1 0 0 0 0
40 93 1 0 0 0 0
41 42 1 0 0 0 0
41 94 1 0 0 0 0
42 44 1 0 0 0 0
42 95 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
43 96 1 0 0 0 0
44 97 1 0 0 0 0
45 99 1 0 0 0 0
45100 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)-3,7-dihydroxy-4,4,13,14-tetramethyl-17-[(E,2R)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
4.2 InChl
InChI=1S/C36H58O9/c1-20(9-8-13-32(2,3)45-31-29(43)28(42)27(41)25(18-37)44-31)21-12-14-35(7)30-24(39)17-23-22(10-11-26(40)33(23,4)5)36(30,19-38)16-15-34(21,35)6/h8,13,17,19-22,24-31,37,39-43H,9-12,14-16,18H2,1-7H3/b13-8+/t20-,21-,22-,24+,25-,26+,27-,28+,29-,30+,31+,34-,35+,36-/m1/s1
4.3 InChlKey
HCVJCHFPBZXLGC-PMDMCWLNSA-N
4.4 Canonical SMILES
CC(CC=CC(C)(C)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CCC4(C3C(C=C5C4CCC(C5(C)C)O)O)C=O)C)C
4.5 lsomeric SMILES
C[C@H](C/C=C/C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H]2CC[C@@]3([C@@]2(CC[C@@]4([C@H]3[C@H](C=C5[C@H]4CC[C@@H](C5(C)C)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
