3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
98103 0 1 0 0 0 0 0999 V2000
-4.8200 -1.1433 2.4496 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4145 -0.7947 -1.4431 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3047 1.0530 -0.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6047 1.0092 -0.4612 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1330 -0.4196 -0.7532 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6970 -3.0007 0.0379 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3493 1.7747 -0.5986 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2758 0.2714 1.0069 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9287 3.1028 0.9398 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5602 4.7257 1.2313 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8398 4.2032 -1.8259 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9129 -1.5266 0.8189 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6056 -0.7474 -0.3407 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9156 -0.2832 0.3612 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5560 -2.1726 0.3688 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0676 -2.4288 1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3366 -1.5401 1.1739 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2540 -1.3962 -0.7535 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6800 0.3932 -0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0284 0.2443 -0.5420 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5470 -0.6162 2.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0227 -1.6578 -1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5117 -3.6768 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1782 0.0776 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7279 -1.7746 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2497 0.6153 0.2766 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0741 -1.7794 -2.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9473 -4.1684 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0232 -3.1149 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5461 1.4421 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0023 1.7527 1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8005 -0.8964 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9865 2.1665 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3947 2.3122 1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3600 -3.5116 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1225 -1.3070 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4022 -2.6102 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4809 1.8613 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7213 3.4022 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6993 -4.9187 0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1372 0.7695 0.0369 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5713 1.2536 0.2486 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5985 2.5846 0.9967 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2483 2.9706 0.1792 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6360 3.5938 0.3691 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2920 3.9054 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6700 0.5306 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0601 -2.0756 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1780 -3.3043 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9159 -2.7944 2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1309 -2.1179 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8652 1.2965 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8336 0.6495 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8074 0.1517 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1213 -1.2310 2.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4005 -0.1065 2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8446 -2.3429 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2369 -2.3553 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2606 -1.0871 -2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0244 -3.9461 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0339 -4.2219 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6642 -0.2551 0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7800 -1.3026 -2.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0136 -2.8589 -2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9284 -1.4291 -2.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0283 -4.9303 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1272 -4.6562 1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3765 1.9401 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0161 2.1922 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8994 1.1295 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0275 -1.9523 2.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3573 2.5407 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5739 1.4217 2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1235 -0.4484 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6139 0.0985 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9423 1.6924 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4032 3.3404 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6746 0.9302 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0437 2.6688 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8758 1.7127 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2559 4.2776 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6555 3.6483 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0368 3.2281 -1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8746 -4.9763 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9302 -5.6492 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5915 -5.2754 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7437 -3.7492 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6936 0.5377 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0886 1.3402 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3740 2.4401 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7972 2.7312 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0497 3.9375 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8257 0.1711 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1379 4.8374 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3253 3.4164 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1555 3.2518 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1660 4.4374 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2129 4.7940 -2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 71 1 0 0 0 0
2 20 1 0 0 0 0
2 74 1 0 0 0 0
3 26 1 0 0 0 0
3 33 1 0 0 0 0
4 24 2 0 0 0 0
5 36 1 0 0 0 0
5 41 1 0 0 0 0
6 37 1 0 0 0 0
6 87 1 0 0 0 0
7 41 1 0 0 0 0
7 44 1 0 0 0 0
8 42 1 0 0 0 0
8 93 1 0 0 0 0
9 43 1 0 0 0 0
9 96 1 0 0 0 0
10 45 1 0 0 0 0
10 97 1 0 0 0 0
11 46 1 0 0 0 0
11 98 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
13 22 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
14 47 1 0 0 0 0
15 18 1 0 0 0 0
15 23 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
18 27 1 0 0 0 0
19 24 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 26 1 0 0 0 0
20 30 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 28 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
25 29 1 0 0 0 0
25 32 2 0 0 0 0
26 31 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 35 2 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 34 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 36 1 0 0 0 0
32 75 1 0 0 0 0
33 34 1 0 0 0 0
33 38 1 0 0 0 0
33 39 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 37 1 0 0 0 0
35 40 1 0 0 0 0
36 37 2 0 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
40 84 1 0 0 0 0
40 85 1 0 0 0 0
40 86 1 0 0 0 0
41 42 1 0 0 0 0
41 88 1 0 0 0 0
42 43 1 0 0 0 0
42 89 1 0 0 0 0
43 45 1 0 0 0 0
43 90 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
44 91 1 0 0 0 0
45 92 1 0 0 0 0
46 94 1 0 0 0 0
46 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9R,13R,14S,16R,17R)-17-[(1R)-1-[(2R)-5,5-dimethyloxolan-2-yl]-1-hydroxyethyl]-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one
4.2 InChl
InChI=1S/C35H52O11/c1-16-17-8-9-22-32(4)13-19(37)29(35(7,43)24-10-11-31(2,3)46-24)33(32,5)14-23(38)34(22,6)18(17)12-20(25(16)39)44-30-28(42)27(41)26(40)21(15-36)45-30/h12,19,21-22,24,26-30,36-37,39-43H,8-11,13-15H2,1-7H3/t19-,21-,22-,24-,26-,27+,28-,29+,30-,32+,33-,34+,35+/m1/s1
4.3 InChlKey
HMXNIPSOVOGTHL-ZIGROEHOSA-N
4.4 Canonical SMILES
CC1=C2CC[C@@H]3[C@@]4(C[C@H]([C@@H]([C@]4(CC(=O)[C@]3(C2=CC(=C1O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)([C@H]6CCC(O6)(C)C)O)O)C
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
