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
2.8633 0.2540 -0.1658 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3243 1.7524 -3.5654 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4408 5.4911 0.3893 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2724 -1.6124 1.1766 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9951 -3.2067 0.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4883 -0.9154 -2.2053 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4571 -2.7781 -1.1560 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2407 -4.6736 0.6485 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0835 -3.5784 3.0249 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8331 -0.4000 -0.0685 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8225 -0.6412 -1.2656 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4751 0.2641 -0.6080 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2116 1.5965 -1.4172 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9215 -1.4912 -0.5808 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6913 -1.8443 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2585 0.7186 -1.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0519 1.5127 -2.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1047 -2.4593 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1076 2.8837 -0.5079 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5865 0.4393 0.4538 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4367 0.4144 1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2256 -1.4708 -2.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9068 -2.2217 -1.4863 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9259 2.8595 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3885 4.1905 -1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6038 1.7583 1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4127 1.7263 -2.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8641 4.1339 1.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1853 5.4403 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 5.4063 0.7970 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8895 -3.0514 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6331 -1.2156 -2.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9108 4.1628 2.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5257 4.1860 2.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2443 -1.1219 -0.1626 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0103 -2.2589 0.0575 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6070 -1.2905 -0.8338 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5229 -1.5177 1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0893 -2.7367 -0.7455 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5738 -3.0087 1.2469 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9737 -3.2742 0.6815 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6231 -0.2022 1.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4551 -3.4217 2.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1126 0.4772 2.7816 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2929 0.7247 0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8837 -0.4479 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4829 -0.8075 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3511 -1.8910 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0309 -2.4187 -0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9542 0.6356 -2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7844 1.3095 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7996 1.0579 -3.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4046 2.5155 -2.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0153 -3.4612 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5774 -2.5676 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9409 2.9561 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4353 -0.3052 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8051 1.3966 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2758 -0.0941 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7048 0.5503 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9759 -2.4973 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 -1.0396 -2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9254 -1.5358 -3.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3794 -2.9393 -2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2663 4.2656 -2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4172 4.1952 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1850 1.7545 2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3973 1.8592 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4352 6.3174 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8699 5.5355 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8698 6.3005 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3762 -3.7656 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3725 -3.6959 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9201 -0.3009 -1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5486 -1.6637 -2.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0411 -0.9607 -3.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8836 5.1233 3.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9317 4.0232 2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7162 3.3852 3.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6173 5.0746 2.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6849 3.3078 2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3512 4.2167 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4958 -1.6882 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5164 -1.6270 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5470 6.3169 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3389 -0.6102 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0401 -2.1411 2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5415 -3.3750 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7286 -2.7092 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8192 -3.5598 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7375 -2.8084 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8298 -1.4975 -2.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8789 -2.6632 3.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9445 -4.3822 2.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9738 -2.2301 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5437 -5.1003 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9398 0.9223 3.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4018 1.2669 2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5983 -0.2279 3.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9652 0.2395 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5372 1.2850 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9123 1.4500 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0307 -3.8381 3.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 35 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 35 1 0 0 0 0
4 40 1 0 0 0 0
5 36 1 0 0 0 0
5 89 1 0 0 0 0
6 37 1 0 0 0 0
6 92 1 0 0 0 0
7 39 1 0 0 0 0
7 95 1 0 0 0 0
8 41 1 0 0 0 0
8 96 1 0 0 0 0
9 43 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 36 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 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 37 1 0 0 0 0
35 83 1 0 0 0 0
36 38 1 0 0 0 0
36 84 1 0 0 0 0
37 39 1 0 0 0 0
37 86 1 0 0 0 0
38 42 2 0 0 0 0
38 87 1 0 0 0 0
39 41 1 0 0 0 0
39 88 1 0 0 0 0
40 41 1 0 0 0 0
40 43 1 0 0 0 0
40 90 1 0 0 0 0
41 91 1 0 0 0 0
42 44 1 0 0 0 0
42 45 1 0 0 0 0
43 93 1 0 0 0 0
43 94 1 0 0 0 0
44 97 1 0 0 0 0
44 98 1 0 0 0 0
44 99 1 0 0 0 0
45100 1 0 0 0 0
45101 1 0 0 0 0
45102 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-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-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/C36H58O9/c1-19(2)14-21(39)15-20(3)22-10-11-35(7)31-25(44-32-30(43)29(42)28(41)26(17-37)45-32)16-24-23(8-9-27(40)33(24,4)5)36(31,18-38)13-12-34(22,35)6/h14,16,18,20-23,25-32,37,39-43H,8-13,15,17H2,1-7H3/t20-,21+,22-,23-,25+,26-,27+,28-,29+,30-,31+,32-,34-,35+,36-/m1/s1
4.3 InChlKey
OGYOYYHXZZLIRV-ODMNCKKZSA-N
4.4 Canonical SMILES
CC(CC(C=C(C)C)O)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@H](C=C(C)C)O)[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
