3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 97 0 1 0 0 0 0 0999 V2000
-5.7010 -0.8421 -2.6918 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8014 -0.6390 1.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3546 2.8828 0.2271 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0007 -0.7854 2.0735 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6264 0.6706 -0.2769 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5496 -0.6070 0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2401 2.8391 -1.1144 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9254 2.7427 0.0942 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1177 0.1384 -0.2951 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5120 -3.1814 0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1302 -0.4603 0.7672 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9069 -0.9372 -0.4760 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4275 -0.9859 -0.2666 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6862 -0.5910 0.2233 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9390 0.4371 0.1214 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5781 0.9774 1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1802 -2.2149 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7052 -1.9341 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0984 1.0536 1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5007 0.4438 0.3863 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5628 -0.5089 1.2468 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1622 -1.5044 -1.5162 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3349 -1.3477 2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2542 -0.4804 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6410 -1.3171 -1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7919 -0.6903 0.5769 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8373 0.0560 1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0495 1.8709 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6110 0.8212 1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7638 -0.3989 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0542 0.3946 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4919 2.0577 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2612 1.0074 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4649 0.2647 -0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1130 -0.5872 1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4300 -0.2513 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6697 0.7665 -2.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8583 -0.4797 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9955 0.5025 -0.6435 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7397 1.7891 -0.2864 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2450 1.6406 -0.5081 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9160 -0.8455 -0.2822 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7736 0.3543 0.1268 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3527 -2.1211 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7220 -0.2103 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6626 -1.6744 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5629 0.2097 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7536 1.0818 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3079 1.6421 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1122 1.3887 1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5448 -3.0816 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3051 -2.4350 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1026 -1.8676 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3078 -2.7615 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3275 0.5523 2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3678 2.1050 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6577 -1.3066 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9449 -2.5727 -1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8350 -0.9243 2.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3882 -1.4572 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9429 -2.3605 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2375 -1.9207 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8582 -1.6859 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4967 0.8193 2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9153 -0.0371 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3811 -0.9013 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3378 1.0508 2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 0.7865 2.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8442 1.6682 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1659 -0.9793 0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1752 -0.8406 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1455 -1.2477 -3.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9452 1.4062 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3703 0.2912 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8947 3.0633 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3174 1.1731 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7221 0.8202 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1545 0.1153 -3.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2628 1.7788 -2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9269 -0.7082 -1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2508 -1.3602 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0394 0.3224 -1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5410 2.0776 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4893 1.6710 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9802 -1.0228 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7817 0.4611 1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3864 -2.3861 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2558 -2.0259 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2811 2.8975 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5626 3.5560 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6314 0.9248 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5964 -2.9327 0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 72 1 0 0 0 0
2 26 1 0 0 0 0
2 35 1 0 0 0 0
3 28 2 0 0 0 0
4 35 2 0 0 0 0
5 38 1 0 0 0 0
5 39 1 0 0 0 0
6 39 1 0 0 0 0
6 42 1 0 0 0 0
7 40 1 0 0 0 0
7 89 1 0 0 0 0
8 41 1 0 0 0 0
8 90 1 0 0 0 0
9 43 1 0 0 0 0
9 91 1 0 0 0 0
10 44 1 0 0 0 0
10 92 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 45 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 46 1 0 0 0 0
14 18 1 0 0 0 0
14 21 1 0 0 0 0
14 47 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 48 1 0 0 0 0
16 19 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 18 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 24 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
21 26 1 0 0 0 0
21 29 1 0 0 0 0
21 57 1 0 0 0 0
22 25 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 25 2 0 0 0 0
24 30 1 0 0 0 0
25 62 1 0 0 0 0
26 31 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 32 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 33 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 34 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 33 2 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
34 36 2 0 0 0 0
34 37 1 0 0 0 0
35 36 1 0 0 0 0
36 38 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
39 40 1 0 0 0 0
39 82 1 0 0 0 0
40 41 1 0 0 0 0
40 83 1 0 0 0 0
41 43 1 0 0 0 0
41 84 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
42 85 1 0 0 0 0
43 86 1 0 0 0 0
44 87 1 0 0 0 0
44 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(1S)-1-[(7S,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C34H48O10/c1-16-12-24(43-31(41)19(16)15-42-32-30(40)29(39)28(38)25(14-35)44-32)17(2)20-8-9-21-27-22(10-11-33(20,21)3)34(4)18(13-23(27)36)6-5-7-26(34)37/h5,7,13,17,20-25,27-30,32,35-36,38-40H,6,8-12,14-15H2,1-4H3/t17-,20+,21-,22-,23+,24+,25+,27-,28+,29-,30+,32+,33+,34-/m0/s1
4.3 InChlKey
FYXDMSFPWCORTF-UWOSJZGMSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3C(C=C5C4(C(=O)C=CC5)C)O)C)COC6C(C(C(C(O6)CO)O)O)O
4.5 lsomeric SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C=C5[C@@]4(C(=O)C=CC5)C)O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
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
