3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
6.8402 2.9549 0.9070 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2890 -1.6360 -0.1897 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0974 -2.1170 1.7505 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6706 3.2055 -0.8461 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3840 3.3015 -1.4424 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5246 -1.3442 -1.3255 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8896 -1.7336 0.3182 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8387 0.7895 -0.7019 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5414 0.5379 0.6537 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8151 -0.2943 -1.0618 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7232 -0.3495 0.0518 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5961 -1.4121 -0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4558 0.5570 1.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5399 1.7325 0.6562 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3476 -0.4756 1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9968 1.0510 -1.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1632 -0.0181 -2.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0617 1.7651 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0816 -1.2221 -1.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3032 -0.8176 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1265 -1.0812 -2.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4373 -1.1950 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1168 -2.8610 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1406 -1.8827 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6270 1.6087 1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7805 -1.1953 -2.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2732 -1.4465 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5159 1.5072 2.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6591 -1.5220 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5458 -1.8262 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9509 -1.9756 1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3736 -0.7095 2.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9062 0.3612 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0370 1.3025 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2677 0.4094 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5294 2.2920 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7601 1.3991 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8910 2.3403 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2763 1.7354 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3234 -1.2618 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2305 0.6366 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8987 0.3639 2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9869 1.5468 1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7506 -1.4818 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5733 -0.3385 2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6906 1.6745 -2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4002 0.1171 -2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6904 0.9726 -2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9245 -0.0058 -3.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2061 2.7915 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0186 1.2407 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6578 -1.6763 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7334 -0.9830 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1247 -0.8667 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6250 -2.0482 -2.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6696 -0.8289 -3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2345 -0.1194 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7281 -1.5506 1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0221 -3.0345 -0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3725 -3.5900 -0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3511 -3.1087 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2461 -2.9730 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5899 -1.6215 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4563 -1.0412 -3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4661 3.6911 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3045 1.4166 3.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8680 -0.5006 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8921 -2.2318 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1525 -1.4810 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7926 -2.3966 0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6159 -2.7287 1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5263 -0.3063 2.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1395 -0.9627 2.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9760 1.2664 0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9543 -0.3197 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8230 1.4247 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7704 3.0165 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3446 3.1789 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 65 1 0 0 0 0
2 6 1 0 0 0 0
2 29 1 0 0 0 0
3 30 2 0 0 0 0
4 36 1 0 0 0 0
4 77 1 0 0 0 0
5 38 1 0 0 0 0
5 78 1 0 0 0 0
6 27 2 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
7 69 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 39 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 41 1 0 0 0 0
12 19 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 21 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 26 2 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 24 1 0 0 0 0
22 57 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 27 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 28 3 0 0 0 0
26 27 1 0 0 0 0
26 64 1 0 0 0 0
28 66 1 0 0 0 0
29 30 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
31 32 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 33 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 74 1 0 0 0 0
35 37 2 0 0 0 0
35 75 1 0 0 0 0
36 38 2 0 0 0 0
37 38 1 0 0 0 0
37 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide
4.2 InChl
InChI=1S/C31H40N2O5/c1-4-31(37)15-11-25-23-7-6-21-18-22(9-13-29(21,2)24(23)10-14-30(25,31)3)33-38-19-28(36)32-16-12-20-5-8-26(34)27(35)17-20/h1,5,8,17-18,23-25,34-35,37H,6-7,9-16,19H2,2-3H3,(H,32,36)/b33-22+/t23-,24+,25+,29+,30+,31-/m1/s1
4.3 InChlKey
WDYXRMYYMSLAMO-ZEYDCRKRSA-N
4.4 Canonical SMILES
C[C@]12CC/C(=N\OCC(=O)NCCC3=CC(=C(C=C3)O)O)/C=C1CC[C@@H]4[C@@H]2CC[C@]5([C@H]4CC[C@@]5(C#C)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
