3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
97101 0 1 0 0 0 0 0999 V2000
-5.5356 -0.5403 -1.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9739 -0.7847 0.6781 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8604 1.8614 -1.8390 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6600 1.8790 -0.9208 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8097 1.1947 1.8837 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1358 -1.7963 3.2287 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1633 -0.6864 -0.2929 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2567 0.3888 0.3383 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9083 0.5383 -0.3734 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1613 -0.8273 -0.3639 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4103 -0.5204 0.6097 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4443 -2.0355 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2230 -0.7348 -1.1230 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1664 1.6081 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0603 -2.0073 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5535 1.0127 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0501 1.6148 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5111 -0.4247 -1.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9765 0.5435 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6902 -1.1914 0.1326 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0802 -1.9741 -0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3921 1.5667 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0234 -0.7189 -2.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4411 0.6205 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5429 -1.8937 -1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2042 -0.6209 -0.6437 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6723 -2.6868 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8952 -0.5397 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8703 0.0655 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3932 0.1466 -0.2320 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0788 0.7180 0.7075 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4797 0.8483 -1.0467 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5311 1.4862 -0.1386 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0478 2.2387 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8271 -0.1557 1.6358 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3673 0.0409 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0136 0.5012 0.9264 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1810 2.9931 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2815 -1.2278 2.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7227 0.0669 -1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1739 -0.5673 1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0303 0.0813 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0765 0.8573 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0683 -1.0351 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1676 -0.9037 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3204 -2.2968 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0179 -2.8433 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8419 2.2883 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1916 2.1781 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5606 -2.9588 -0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2074 -1.9756 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2720 1.4473 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8738 1.2799 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4501 2.6042 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1062 1.5207 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1364 0.4635 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6225 -0.2794 -2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0475 -1.2761 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8051 -1.0961 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0608 -2.1006 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6476 -2.8883 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9835 2.4380 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6256 -1.6709 -3.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9617 -0.5552 -3.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3372 0.0749 -2.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9062 1.5176 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5428 0.7455 -2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6253 -1.9447 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0903 -2.7682 -0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2131 -0.6787 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3812 -2.8780 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9969 -3.2365 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6660 -3.1274 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9666 -0.5869 1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7872 0.1180 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8251 0.8980 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9925 0.5962 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9503 0.1451 -1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1459 2.4030 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0787 2.4474 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0958 2.6479 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2393 0.5875 2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6509 -0.2611 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4307 2.4937 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1571 2.7081 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0604 4.0702 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1826 2.8047 2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8176 -2.0307 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9226 -0.8093 3.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9717 -0.4601 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7995 1.0962 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6868 -0.4162 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0150 1.0867 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9350 -0.5954 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0934 -1.0519 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2495 1.8645 2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4476 -2.4780 3.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 30 1 0 0 0 0
2 30 1 0 0 0 0
2 35 1 0 0 0 0
3 32 1 0 0 0 0
3 84 1 0 0 0 0
4 33 1 0 0 0 0
4 93 1 0 0 0 0
5 37 1 0 0 0 0
5 96 1 0 0 0 0
6 39 1 0 0 0 0
6 97 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 43 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 44 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 45 1 0 0 0 0
12 15 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 22 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
20 59 1 0 0 0 0
21 25 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 26 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 26 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 29 2 0 0 0 0
28 74 1 0 0 0 0
29 31 1 0 0 0 0
29 75 1 0 0 0 0
30 32 1 0 0 0 0
30 76 1 0 0 0 0
31 34 1 0 0 0 0
31 36 1 0 0 0 0
31 77 1 0 0 0 0
32 33 1 0 0 0 0
32 78 1 0 0 0 0
33 37 1 0 0 0 0
33 79 1 0 0 0 0
34 38 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 37 1 0 0 0 0
35 39 1 0 0 0 0
35 82 1 0 0 0 0
36 40 1 0 0 0 0
36 41 2 0 0 0 0
37 83 1 0 0 0 0
38 85 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
39 88 1 0 0 0 0
39 89 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 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
(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5S)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C35H56O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,21-22,24-33,36-39H,2,7,11-19H2,1,3-6H3/b9-8+/t21-,22+,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
4.3 InChlKey
FDZUARYEPYKOOJ-LQTCTXRMSA-N
4.4 Canonical SMILES
CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(=C)C
4.5 lsomeric SMILES
CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(=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
